3-amino-1-(1-methoxypropan-2-yl)thiourea

• ChemBase ID: 230599
• Molecular Formular: C5H13N3OS
• Molecular Mass: 163.24122
• Monoisotopic Mass: 163.07793305
• SMILES: C(=S)(NC(COC)C)NN
• Canonical SMILES: CC(NC(=S)NN)COC
• InChI: InChI=1S/C5H13N3OS/c1-4(3-9-2)7-5(10)8-6/h4H,3,6H2,1-2H3,(H2,7,8,10)
• InChIKey: JIMFBCYLGCKKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(1-methoxypropan-2-yl)thiourea
• IUPAC Traditional name: 3-amino-1-(1-methoxypropan-2-yl)thiourea
• Synonyms: N-(2-methoxy-1-methylethyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03966880
• PubChem SID: 164286509
• PubChem CID: 3759450

CALCULATED PROPERTIES

• Acid pKa: 13.859977
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.1867565
• LogD (pH = 7.4): -0.17728661
• Log P: -0.17716439
• Molar Refractivity: 45.9766 cm^3
• Polarizability: 17.770916 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.742

Product Information

• Purity: 95%