1-amino-3-[3-(dimethylamino)propyl]thiourea

• ChemBase ID: 272901
• Molecular Formular: C6H16N4S
• Molecular Mass: 176.28304
• Monoisotopic Mass: 176.10956753
• SMILES: C(=S)(NN)NCCCN(C)C
• Canonical SMILES: NNC(=S)NCCCN(C)C
• InChI: InChI=1S/C6H16N4S/c1-10(2)5-3-4-8-6(11)9-7/h3-5,7H2,1-2H3,(H2,8,9,11)
• InChIKey: WNEIJHOUKWLPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[3-(dimethylamino)propyl]thiourea
• IUPAC Traditional name: 1-amino-3-[3-(dimethylamino)propyl]thiourea
• Synonyms: 1-amino-3-[3-(dimethylamino)propyl]thiourea

Database IDs

• MDL Number: MFCD00041306
• PubChem SID: 164328811
• PubChem CID: 10012455

CALCULATED PROPERTIES

• Acid pKa: 14.006405
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.8016288
• LogD (pH = 7.4): -2.3609579
• Log P: -0.46815965
• Molar Refractivity: 53.3988 cm^3
• Polarizability: 20.44934 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.439

Product Information

• Purity: 95%