[3-(dimethylamino)propyl]thiourea

• ChemBase ID: 234555
• Molecular Formular: C6H15N3S
• Molecular Mass: 161.2684
• Monoisotopic Mass: 161.0986685
• SMILES: C(=S)(NCCCN(C)C)N
• Canonical SMILES: CN(CCCNC(=S)N)C
• InChI: InChI=1S/C6H15N3S/c1-9(2)5-3-4-8-6(7)10/h3-5H2,1-2H3,(H3,7,8,10)
• InChIKey: QCGUXRFTJDHKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl]thiourea
• IUPAC Traditional name: 3-(dimethylamino)propylthiourea
• Synonyms: N-[3-(dimethylamino)propyl]thiourea

Database IDs

• MDL Number: MFCD00041196
• PubChem SID: 164290465
• PubChem CID: 1810294

CALCULATED PROPERTIES

• Acid pKa: 14.188218
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.4955375
• LogD (pH = 7.4): -2.0643597
• Log P: -0.17168395
• Molar Refractivity: 48.9147 cm^3
• Polarizability: 19.0239 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%