3-amino-1-(2-methylheptyl)thiourea

• ChemBase ID: 230580
• Molecular Formular: C9H21N3S
• Molecular Mass: 203.34814
• Monoisotopic Mass: 203.14561869
• SMILES: C(=S)(NCC(CCCCC)C)NN
• Canonical SMILES: CCCCCC(CNC(=S)NN)C
• InChI: InChI=1S/C9H21N3S/c1-3-4-5-6-8(2)7-11-9(13)12-10/h8H,3-7,10H2,1-2H3,(H2,11,12,13)
• InChIKey: LKQXRRITGZJATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylheptyl)thiourea
• IUPAC Traditional name: 3-amino-1-(2-methylheptyl)thiourea
• Synonyms: N-(2-methylheptyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03653074
• PubChem SID: 164286490
• PubChem CID: 3487726

CALCULATED PROPERTIES

• Acid pKa: 14.001087
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.4662054
• LogD (pH = 7.4): 2.4756916
• Log P: 2.4758139
• Molar Refractivity: 62.6625 cm^3
• Polarizability: 24.460823 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%