carbamothioylmethanecarbonimidoyl cyanide

• ChemBase ID: 277131
• Molecular Formular: C3H3N3OS
• Molecular Mass: 129.14042
• Monoisotopic Mass: 128.99968273
• SMILES: C(=N\O)(/C(=S)N)\C#N
• Canonical SMILES: NC(=S)/C(=N/O)/C#N
• InChI: InChI=1S/C3H3N3OS/c4-1-2(6-7)3(5)8/h7H,(H2,5,8)
• InChIKey: FBVPWNIBLBCCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbamothioylmethanecarbonimidoyl cyanide
• IUPAC Traditional name: carbamothioylmethanecarbonimidoyl cyanide
• Synonyms: carbamothioylmethanecarbonimidoyl cyanide

Database IDs

• MDL Number: MFCD06245209
• PubChem SID: 164333041
• PubChem CID: 6239540

CALCULATED PROPERTIES

• Acid pKa: 5.591588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.085847594
• LogD (pH = 7.4): -1.3644532
• Log P: 0.34249038
• Molar Refractivity: 32.3987 cm^3
• Polarizability: 12.140115 Å^3
• Polar Surface Area: 82.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.287

Product Information

• Purity: 95%