1-amino-3-(3-methoxypropyl)thiourea

• ChemBase ID: 52146
• Molecular Formular: C5H13N3OS
• Molecular Mass: 163.24122
• Monoisotopic Mass: 163.07793305
• SMILES: NNC(=S)NCCCOC
• Canonical SMILES: COCCCNC(=S)NN
• InChI: InChI=1S/C5H13N3OS/c1-9-4-2-3-7-5(10)8-6/h2-4,6H2,1H3,(H2,7,8,10)
• InChIKey: FNQQONLDFCKUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methoxypropyl)thiourea
• IUPAC Traditional name: 1-amino-3-(3-methoxypropyl)thiourea
• Synonyms: 4-(3-Methoxypropyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 71058-32-7
• MDL Number: MFCD00060598
• PubChem SID: 162056909
• PubChem CID: 1810737

CALCULATED PROPERTIES

• Acid pKa: 14.005385
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.54338884
• LogD (pH = 7.4): -0.5339021
• Log P: -0.5337797
• Molar Refractivity: 46.4232 cm^3
• Polarizability: 17.770803 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false