3D Mol Similar

CYCLOPENTYL-THIOUREA

: Iupac Name：cyclopentylthiourea; CAS No.: 102936-57-2; Molecular Weight：144.24; Modify Date.: 2022-11-12 07:11

Request For Quotation

1. Names and Identifiers

: 1.1 Name; CYCLOPENTYL-THIOUREA; 1.2 Synonyms; 1-Cyclopentylthiourea CYCLOPENTYL-THIOUREA N-CYCLOPENTYLTHIOUREA Thiourea, N-cyclopentyl-

1.3 CAS No.: 102936-57-2

1.4 CID: 736945

1.5 Molecular Formula: C6H12N2S (isomer)

1.6 Inchi: InChI=1S/C6H12N2S/c7-6(9)8-5-3-1-2-4-5/h5H,1-4H2,(H3,7,8,9)

1.7 InChIkey: VEJCUYXHMQFYGE-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CCC(C1)NC(=S)N

1.9 Isomers Smiles: C1CCC(C1)NC(=S)N

2. Properties

2.1 Density: 1.13

2.1 Boiling point: 241.1°Cat760mmHg

2.1 Refractive index: 1.579

2.1 Flash Point: 99.6°C

2.1 Precise Quality: 144.07200

2.1 PSA: 70.14000

2.1 logP: 1.85340

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

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

102936-57-2Total: 3 Synthesis Route

1003-03-8 50 Suppliers

102936-57-2 4 Suppliers

Literatures:
Sahu; Meher; Naik; Nayak Journal of the Indian Chemical Society, 1985 , vol. 62, # 1 p. 71 - 73
Yield: ~43%

70498-31-6

102936-57-2 4 Suppliers

Literatures:
Boehringer Ingelheim (Canada) Ltd. Patent: US2003/224977 A1, 2003 ; Location in patent: Page 12 ;
Yield: ~87%

33522-03-1 13 Suppliers

102936-57-2 4 Suppliers

Literatures:
Nam, Kee Dal; Han, Minsoo; Yoon, Jun; Kim, Eun-A; Cho, Sung-Woo; Hahn, Hoh-Gyu Bulletin of the Korean Chemical Society, 2013 , vol. 34, # 1 p. 271 - 274
Yield: null

6. Precursor and Product

precursor:

33522-03-1

70498-31-6

1003-03-8

product :

860344-65-6

7. Computational chemical data

Molecular Weight: 144.24g/mol
Molecular Formula: C₆H₁₂N₂S
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 144.07211956
Monoisotopic Mass: 144.07211956
Complexity: 108
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 70.1
Heavy Atom Count: 9
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: AAADccBjAABAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHAQQAAAACCjBAAQBAALAAAAEAAAAAAAAAAAAAAkAAIAIAACAAAIAgAAEAAAAEAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Recommended Suppliers

Global4SuppliersView all >>

Angene International Limited

Products:lab reagents, intermediates, bulk commodities, agro-chemicals, natural ingredients and active pharmaceutical ingredients (APIs)
Tel:852-852-81916999

N-Cyclopentylthiourea