1-[(3,5-dimethylphenyl)carbamothioyl]formamide

• ChemBase ID: 37007
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c1(cc(cc(c1)NC(=S)C(=O)N)C)C
• Canonical SMILES: S=C(C(=O)N)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C10H12N2OS/c1-6-3-7(2)5-8(4-6)12-10(14)9(11)13/h3-5H,1-2H3,(H2,11,13)(H,12,14)
• InChIKey: ZHQCQDRUGGBHPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethylphenyl)carbamothioyl]formamide
• IUPAC Traditional name: 1-[(3,5-dimethylphenyl)carbamothioyl]formamide
• Synonyms: 2-[(3,5-Dimethylphenyl)amino]-2-thioxoacetamide

Database IDs

• MDL Number: MFCD01423557
• PubChem SID: 161000314
• PubChem CID: 15526126

CALCULATED PROPERTIES

• Acid pKa: 4.047886
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1953522
• LogD (pH = 7.4): 0.98143
• Log P: 2.2803202
• Molar Refractivity: 62.6114 cm^3
• Polarizability: 23.329422 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false