4-[(dipropylamino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117759
• Molecular Formular: C10H19N3S
• Molecular Mass: 213.34296
• Monoisotopic Mass: 213.12996862
• SMILES: n1c(scc1CN(CCC)CCC)N
• Canonical SMILES: CCCN(Cc1csc(n1)N)CCC
• InChI: InChI=1S/C10H19N3S/c1-3-5-13(6-4-2)7-9-8-14-10(11)12-9/h8H,3-7H2,1-2H3,(H2,11,12)
• InChIKey: JCRCOHSIXBLSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dipropylamino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(dipropylamino)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(dipropylamino)methyl]-1,3-thiazol-2-amine dihydrochloride

Database IDs

• PubChem SID: 162107195
• PubChem CID: 43137938

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3340407
• LogD (pH = 7.4): 1.4389256
• Log P: 2.268892
• Molar Refractivity: 62.0058 cm^3
• Polarizability: 23.646288 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.087

Product Information

• Purity: 95+%
• Salt Data: 2 HCl