1-amino-3-(propan-2-yl)thiourea

• ChemBase ID: 52134
• Molecular Formular: C4H11N3S
• Molecular Mass: 133.21524
• Monoisotopic Mass: 133.06736837
• SMILES: NNC(=S)NC(C)C
• Canonical SMILES: NNC(=S)NC(C)C
• InChI: InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
• InChIKey: WMFXGKCDSJXKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(propan-2-yl)thiourea
• IUPAC Traditional name: 1-amino-3-isopropylthiourea
• Synonyms: 4-Isopropyl-3-thiosemicarbazide

Database IDs

• CAS Number: 13431-36-2
• MDL Number: MFCD00025144
• PubChem SID: 162056897
• PubChem CID: 1809376

CALCULATED PROPERTIES

• Acid pKa: 13.922481
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.21702091
• LogD (pH = 7.4): 0.22649677
• Log P: 0.22661908
• Molar Refractivity: 39.6817 cm^3
• Polarizability: 15.236462 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false