1-amino-3-butylthiourea

• ChemBase ID: 52059
• Molecular Formular: C5H13N3S
• Molecular Mass: 147.24182
• Monoisotopic Mass: 147.08301843
• SMILES: NNC(=S)NCCCC
• Canonical SMILES: CCCCNC(=S)NN
• InChI: InChI=1S/C5H13N3S/c1-2-3-4-7-5(9)8-6/h2-4,6H2,1H3,(H2,7,8,9)
• InChIKey: KNGDMOLRXYKGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-butylthiourea; 3-amino-1-butylthiourea
• IUPAC Traditional name: 1-amino-3-butylthiourea; 3-amino-1-butylthiourea
• Synonyms: 4-Butyl-3-thiosemicarbazide; 4-BUTYLTHIOSEMICARBAZIDE

Database IDs

• CAS Number: 6610-31-7
• MDL Number: MFCD00041307
• PubChem SID: 162056822
• PubChem CID: 1810303

CALCULATED PROPERTIES

• Acid pKa: 14.007453
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.7675258
• LogD (pH = 7.4): 0.7770127
• Log P: 0.77713513
• Molar Refractivity: 44.3879 cm^3
• Polarizability: 17.080416 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05211687

MP Biomedicals Rare Chemical collection