2-[(aminocarbamothioyl)amino]-N-methylacetamide

• ChemBase ID: 273101
• Molecular Formular: C4H10N4OS
• Molecular Mass: 162.2134
• Monoisotopic Mass: 162.05753196
• SMILES: C(=S)(NCC(=O)NC)NN
• Canonical SMILES: CNC(=O)CNC(=S)NN
• InChI: InChI=1S/C4H10N4OS/c1-6-3(9)2-7-4(10)8-5/h2,5H2,1H3,(H,6,9)(H2,7,8,10)
• InChIKey: ZENDPLXNHYMGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(aminocarbamothioyl)amino]-N-methylacetamide
• IUPAC Traditional name: 2-[(aminocarbamothioyl)amino]-N-methylacetamide
• Synonyms: 2-[(aminocarbamothioyl)amino]-N-methylacetamide

Database IDs

• MDL Number: MFCD11638829
• PubChem SID: 164329011
• PubChem CID: 43310602

CALCULATED PROPERTIES

• Acid pKa: 13.773752
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -1.6568767
• LogD (pH = 7.4): -1.6521084
• Log P: -1.6520472
• Molar Refractivity: 43.3178 cm^3
• Polarizability: 16.46838 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.953

Product Information

• Purity: 95%