TRIALLYL THIOUREA
- Iupac Name：1,1,3-tris(prop-2-enyl)thiourea
- CAS No.: 24507-13-9
- Molecular Weight：196.312
- Modify Date.: 2023-04-11 23:43
1. Names and Identifiers
- 1.1 Name
- TRIALLYL THIOUREA
- 1.2 Synonyms
1,1,3-Triallyl-2-thiourea 2-Thio-1,1,3-triallylurea Thiourea, N,N,N'-tri-2-propen-1-yl- Thiourea, tri-2-propenyl- (9ci) TRIALLYL THIOUREA Urea, 2-thio-1,1,3-triallyl-
- 1.3 CAS No.
- 24507-13-9
- 1.4 CID
- 3038280
- 1.5 Molecular Formula
- C10H16N2S (isomer)
- 1.6 Inchi
- InChI=1S/C10H16N2S/c1-4-7-11-10(13)12(8-5-2)9-6-3/h4-6H,1-3,7-9H2,(H,11,13)
- 1.7 InChIkey
- ZHEVXOJWYZGAHS-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C=CCNC(=S)N(CC=C)CC=C
- 1.9 Isomers Smiles
- C=CCNC(=S)N(CC=C)CC=C
2. Properties
- 2.1 Density
- 0.981
- 2.1 Boiling point
- 256°Cat760mmHg
- 2.1 Refractive index
- 1.534
- 2.1 Flash Point
- 108.6°C
- 2.1 Precise Quality
- 196.10300
- 2.1 PSA
- 54.40000
- 2.1 logP
- 2.13220
- 2.1 pKa
- 14.70±0.70(Predicted)
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
5. Computational chemical data
- Molecular Weight: 196.312g/mol
- Molecular Formula: C10H16N2S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.1
- Exact Mass: 196.10341969
- Monoisotopic Mass: 196.10341969
- Complexity: 189
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 47.4
- Heavy Atom Count: 13
- 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: AAADceBzAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAACADBAAQBAAPAAACEACBCAACAAAAAAAkIAIAIAACAAAAAAQAAAAAIEAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Recommended Suppliers
7. Realated Product Infomation
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