1-carbamothioyl-N-(propan-2-yl)formamide

• ChemBase ID: 278719
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: C(=O)(C(=S)N)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=S)N)C
• InChI: InChI=1S/C5H10N2OS/c1-3(2)7-5(8)4(6)9/h3H,1-2H3,(H2,6,9)(H,7,8)
• InChIKey: OBZLNEHDKGDRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamothioyl-N-(propan-2-yl)formamide
• IUPAC Traditional name: 1-carbamothioyl-N-isopropylformamide
• Synonyms: 2-amino-N-isopropyl-2-thioxoacetamide

Database IDs

• MDL Number: MFCD19982616
• PubChem SID: 164334629
• PubChem CID: 54594971

CALCULATED PROPERTIES

• Acid pKa: 9.998161
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.008825685
• LogD (pH = 7.4): 0.00978992
• Log P: 0.009291832
• Molar Refractivity: 40.138 cm^3
• Polarizability: 15.731965 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%