1-amino-3-(3-methylbutyl)thiourea

• ChemBase ID: 234144
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(NN)NCCC(C)C
• Canonical SMILES: NNC(=S)NCCC(C)C
• InChI: InChI=1S/C6H15N3S/c1-5(2)3-4-8-6(10)9-7/h5H,3-4,7H2,1-2H3,(H2,8,9,10)
• InChIKey: FZKZGTUNZFEOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methylbutyl)thiourea
• IUPAC Traditional name: 1-amino-3-(3-methylbutyl)thiourea
• Synonyms: N-(3-methylbutyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD05263749
• PubChem SID: 164290054
• PubChem CID: 5151427

CALCULATED PROPERTIES

• Acid pKa: 14.007314
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.0545449
• LogD (pH = 7.4): 1.0640318
• Log P: 1.0641541
• Molar Refractivity: 48.9365 cm^3
• Polarizability: 18.924986 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%