(propylamino)thiourea

• ChemBase ID: 278744
• Molecular Formular: C4H11N3S
• Molecular Mass: 133.21524
• Monoisotopic Mass: 133.06736837
• SMILES: C(=S)(NNCCC)N
• Canonical SMILES: CCCNNC(=S)N
• InChI: InChI=1S/C4H11N3S/c1-2-3-6-7-4(5)8/h6H,2-3H2,1H3,(H3,5,7,8)
• InChIKey: QEARVTSEDYKCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propylamino)thiourea
• IUPAC Traditional name: propylaminothiourea
• Synonyms: (propylamino)thiourea

Database IDs

• MDL Number: MFCD19210328
• PubChem SID: 164334654
• PubChem CID: 3374478

CALCULATED PROPERTIES

• Acid pKa: 14.402367
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 0.25913382
• LogD (pH = 7.4): 0.33156028
• Log P: 0.33256644
• Molar Refractivity: 49.2177 cm^3
• Polarizability: 15.23591 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.25

Product Information

• Purity: 95%