1-amino-3-pentylthiourea

• ChemBase ID: 236416
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(NN)NCCCCC
• Canonical SMILES: CCCCCNC(=S)NN
• InChI: InChI=1S/C6H15N3S/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10)
• InChIKey: XNTMPLHUDNWDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-pentylthiourea
• IUPAC Traditional name: 1-amino-3-pentylthiourea
• Synonyms: N-pentylhydrazinecarbothioamide

Database IDs

• CAS Number: 53347-39-0
• MDL Number: MFCD06358019
• PubChem SID: 164292326
• PubChem CID: 2513311

CALCULATED PROPERTIES

• Acid pKa: 14.007554
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.2120945
• LogD (pH = 7.4): 1.2215813
• Log P: 1.2217038
• Molar Refractivity: 48.9889 cm^3
• Polarizability: 18.924986 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%