1-cyano-3-methylthiourea

• ChemBase ID: 123278
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: C(#N)NC(=S)NC
• Canonical SMILES: CNC(=S)NC#N
• InChI: InChI=1S/C3H5N3S/c1-5-3(7)6-2-4/h1H3,(H2,5,6,7)
• InChIKey: QIIQPLHVXQXRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-3-methylthiourea
• IUPAC Traditional name: 1-cyano-3-methylthiourea
• Synonyms: 1-cyano-3-methylthiourea

Database IDs

• PubChem SID: 162217631
• PubChem CID: 2724125

CALCULATED PROPERTIES

• Acid pKa: -3.6645465
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9886995
• LogD (pH = 7.4): -0.989056
• Log P: -0.04609565
• Molar Refractivity: 31.8858 cm^3
• Polarizability: 11.816149 Å^3
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true