1-amino-3-propylthiourea

• ChemBase ID: 234617
• Molecular Formular: C4H11N3S
• Molecular Mass: 133.21524
• Monoisotopic Mass: 133.06736837
• SMILES: C(=S)(NN)NCCC
• Canonical SMILES: CCCNC(=S)NN
• InChI: InChI=1S/C4H11N3S/c1-2-3-6-4(8)7-5/h2-3,5H2,1H3,(H2,6,7,8)
• InChIKey: PVGJRYABTLKMHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-propylthiourea
• IUPAC Traditional name: 1-amino-3-propylthiourea
• Synonyms: N-propylhydrazinecarbothioamide

Database IDs

• CAS Number: 13431-35-1
• MDL Number: MFCD00060596
• PubChem SID: 164290527
• PubChem CID: 1810736

CALCULATED PROPERTIES

• Acid pKa: 14.0078
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.32295713
• LogD (pH = 7.4): 0.33244404
• Log P: 0.33256644
• Molar Refractivity: 39.7869 cm^3
• Polarizability: 15.236394 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%