1-carbamothioyl-N-(2-methylphenyl)formamide

• ChemBase ID: 248484
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: C(=O)(Nc1c(C)cccc1)C(=S)N
• Canonical SMILES: NC(=S)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C9H10N2OS/c1-6-4-2-3-5-7(6)11-9(12)8(10)13/h2-5H,1H3,(H2,10,13)(H,11,12)
• InChIKey: ODYSKZAFWFAFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamothioyl-N-(2-methylphenyl)formamide
• IUPAC Traditional name: 1-carbamothioyl-N-(2-methylphenyl)formamide
• Synonyms: 2-amino-N-(2-methylphenyl)-2-thioxoacetamide

Database IDs

• MDL Number: MFCD06660535
• PubChem SID: 164304394
• PubChem CID: 4962107

CALCULATED PROPERTIES

• Acid pKa: 8.677646
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7670923
• LogD (pH = 7.4): 1.7858093
• Log P: 1.7668986
• Molar Refractivity: 57.5702 cm^3
• Polarizability: 21.556154 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%