N-methylcarbamimidothioic acid

• ChemBase ID: 104356
• Molecular Formular: C2H6N2S
• Molecular Mass: 90.14744
• Monoisotopic Mass: 90.0251692
• SMILES: CNC(=N)S
• Canonical SMILES: CNC(=N)S
• InChI: InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)
• InChIKey: KQJQICVXLJTWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylcarbamimidothioic acid
• IUPAC Traditional name: N-methylcarbamimidothioic acid
• Synonyms: N-METHYLTHIOUREA

Database IDs

• CAS Number: 598-52-7
• PubChem SID: 162093083
• PubChem CID: 2723704

CALCULATED PROPERTIES

• Acid pKa: 3.1779683
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9435577
• LogD (pH = 7.4): 0.9455939
• Log P: 0.9456188
• Molar Refractivity: 35.1029 cm^3
• Polarizability: 9.365997 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true