1-amino-3-hexylthiourea

• ChemBase ID: 52126
• Molecular Formular: C7H17N3S
• Molecular Mass: 175.29498
• Monoisotopic Mass: 175.11431856
• SMILES: NNC(=S)NCCCCCC
• Canonical SMILES: CCCCCCNC(=S)NN
• InChI: InChI=1S/C7H17N3S/c1-2-3-4-5-6-9-7(11)10-8/h2-6,8H2,1H3,(H2,9,10,11)
• InChIKey: JYGCXTZCHMEVCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-hexylthiourea
• IUPAC Traditional name: 1-amino-3-hexylthiourea
• Synonyms: 4-Hexyl-3-thiosemicarbazide

Database IDs

• CAS Number: 53347-40-3
• MDL Number: MFCD00060599
• PubChem SID: 162056889
• PubChem CID: 2759283

CALCULATED PROPERTIES

• Acid pKa: 14.007449
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.6566632
• LogD (pH = 7.4): 1.66615
• Log P: 1.6662724
• Molar Refractivity: 53.5899 cm^3
• Polarizability: 20.76997 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false