Basic information
- CAS
802317-12-0- Standard SMILES
CC(=O)c1c(C)[nH]c(SC(=N)N)c1C- InChIKey
BDTGNHZWHJPVJI-UHFFFAOYSA-N- Molecular formula
- C9H13N3OS
- Average molar mass
- 211.29 g/mol
Names & identifiers
- Preferred name
- (4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl) carbamimidothioate
- IUPAC
- (4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl) carbamimidothioate
- English name
- Pseudourea, 2-(4-acetyl-3,5-dimethylpyrrol-2-yl)-2-thio- (8CI)
- Molecular formula
- C9H13N3OS
- Molecular weight
- 211.28
Names & synonyms
Pseudourea, 2-(4-acetyl-3,5-dimethylpyrrol-2-yl)-2-thio- (8CI)
Database identifiers
- CAS
802317-12-0
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Boiling point
- 399.4 · 399.4±52.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 15.13 · 15.13±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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