3-amino-1-(6-methylheptan-2-yl)thiourea

• ChemBase ID: 234449
• Molecular Formular: C9H21N3S
• Molecular Mass: 203.34814
• Monoisotopic Mass: 203.14561869
• SMILES: C(=S)(NC(CCCC(C)C)C)NN
• Canonical SMILES: NNC(=S)NC(CCCC(C)C)C
• InChI: InChI=1S/C9H21N3S/c1-7(2)5-4-6-8(3)11-9(13)12-10/h7-8H,4-6,10H2,1-3H3,(H2,11,12,13)
• InChIKey: KAEZRJFLBCHKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(6-methylheptan-2-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(6-methylheptan-2-yl)thiourea
• Synonyms: N-(1,5-dimethylhexyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD05270849
• PubChem SID: 164290359
• PubChem CID: 3844907

CALCULATED PROPERTIES

• Acid pKa: 13.915894
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.360269
• LogD (pH = 7.4): 2.3697443
• Log P: 2.3698666
• Molar Refractivity: 62.5573 cm^3
• Polarizability: 24.46089 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.177

Product Information

• Purity: 95%