N-[(methylcarbamothioyl)amino]formamide

• ChemBase ID: 86499
• Molecular Formular: C3H7N3OS
• Molecular Mass: 133.17218
• Monoisotopic Mass: 133.03098286
• SMILES: S=C(NNC=O)NC
• Canonical SMILES: CNC(=S)NNC=O
• InChI: InChI=1S/C3H7N3OS/c1-4-3(8)6-5-2-7/h2H,1H3,(H,5,7)(H2,4,6,8)
• InChIKey: VEGDVPNETMEUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(methylcarbamothioyl)amino]formamide
• IUPAC Traditional name: N-[(methylcarbamothioyl)amino]formamide
• Synonyms: 2-formyl-N-methyl(hydrazine-1-carbothioamide)

Database IDs

• MDL Number: MFCD00154801
• PubChem SID: 162073615
• PubChem CID: 2799113

CALCULATED PROPERTIES

• Acid pKa: 12.151453
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): -0.8884365
• LogD (pH = 7.4): -0.88844323
• Log P: -0.8884363
• Molar Refractivity: 34.4056 cm^3
• Polarizability: 13.203634 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true