Acetamide,N,N'-1,2-ethanediylbis[2-[[(2-propen-1-ylamino)thioxomethyl]amino]- structure

3D Mol Similar

Acetamide,N,N'-1,2-ethanediylbis[2-[[(2-propen-1-ylamino)thioxomethyl]amino]-

: Iupac Name：2-(prop-2-enylcarbamothioylamino)-N-[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]ethyl]acetamide; CAS No.: 111915-68-5; Molecular Weight：372.506; Modify Date.: 2022-11-02 13:29

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1. Names and Identifiers

: 1.1 Name; Acetamide,N,N'-1,2-ethanediylbis[2-[[(2-propen-1-ylamino)thioxomethyl]amino]-; 1.2 Synonyms; 2-(prop-2-enylcarbamothioylamino)-n-[2-[[2-(prop-2-enylcarbamothioylamino)acetyl]amino]ethyl]acetamide 2-{[(prop-2-en-1-yl)carbamothioyl]amino}-n-[2-(2-{[(prop-2-en-1-yl)carbamothioyl]amino}acetamido)ethyl]acetamide 2-{[(prop-2-enylamino)thioxomethyl]amino}-n-[2-(2-{[(prop-2-enylamino)thioxome thyl]amino}acetylamino)ethyl]acetamide AC1MJ6SZ acetamide, n,n'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)- Acetamide,N,N'-1,2-ethanediylbis[2-[[(2-propenylamino)thioxomethyl]amino]- (9CI) AKOS024367509 brn 5625541 DTXSID60149782 LP067739 MCULE-9025446909 n,n'-1,2-ethanediylbis(2-((2-propenylamino)thioxomethyl)amino)acetamide n,n'-bis(allylthiocarbamoylglycyl)ethylenediamine ST51001448 ZINC5377333; View all

1.3 CAS No.: 111915-68-5

1.4 CID: 3086767

1.5 Molecular Formula: C14H24N6O2S2 (isomer)

1.6 Inchi: InChI=1S/C14H24N6O2S2/c1-3-5-17-13(23)19-9-11(21)15-7-8-16-12(22)10-20-14(24)18-6-4-2/h3-4H,1-2,5-10H2,(H,15,21)(H,16,22)(H2,17,19,23)(H2,18,20,24)

1.7 InChIkey: UGJUXDJTGCBMHX-UHFFFAOYSA-N

1.8 Canonical Smiles: C=CCNC(=S)NCC(=O)NCCNC(=O)CNC(=S)NCC=C

1.9 Isomers Smiles: C=CCNC(=S)NCC(=O)NCCNC(=O)CNC(=S)NCC=C

2. Properties

2.1 Density: 1.213

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.582

2.1 Flash Point: °C

2.1 PSA: 191.56000

2.1 logP: 1.80400

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

111915-68-5Total: 1 Synthesis Route

623-33-6 263 Suppliers

109-89-7 168 Suppliers

57-06-7

111915-68-5 1 Suppliers

Literatures:
Mizrakh, L. I.; Polonskaya, L. Yu.; Gvozdetskii, A. N.; Vasil'ev, A. M.; Ivanova, T. M.; Lisina, N. I. Pharmaceutical Chemistry Journal, 1987 , vol. 21, # 3 p. 210 - 217 Khimiko-Farmatsevticheskii Zhurnal, 1987 , vol. 21, # 3 p. 322 - 328
Yield: null

5. Precursor and Product

precursor:

109-89-7

623-33-6

6. Computational chemical data

Molecular Weight: 372.506g/mol
Molecular Formula: C₁₄H₂₄N₆O₂S₂
Compound Is Canonicalized: True
XLogP3-AA: -0.3
Exact Mass: 372.14021638
Monoisotopic Mass: 372.14021638
Complexity: 428
Rotatable Bond Count: 11
Hydrogen Bond Donor Count: 6
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 171
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzsABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACADBgAQBAALAAACMACFSEACAAAAAAAkIAICIAACAQAAAASAQAAAIFgKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

15886-23-4 4-Pyridinecarboxylic acid, 2-[(2-propen-1-ylaMino)thioxoMethyl]hydrazide

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692-93-3 Acetamide, N,N'-1,2-ethanediylbis[2-mercapto-

33371-71-0 N-(((PHENYLAMINO)THIOXOMETHYL)AMINO)-N'-(((PHENYLAMINO)THIOXOMETHYL)AMINO)ETHANE-1,2-DIAMIDE

1022042-35-8 4-(((4-(2-((((4-NITRILOPHENYL)AMINO)THIOXOMETHYL)AMINO)ETHYL)PIPERAZINYL)THIOXOMETHYL)AMINO)BENZENECARBONITRILE

70277-15-5 Acetamide,2,2'-[1,2-ethanediylbis(oxy)]bis[N,N-dibutyl-

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