4-imino-4,5-dihydro-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 135469
• Molecular Formular: C3H6ClN3S
• Molecular Mass: 151.61784
• Monoisotopic Mass: 150.99709589
• SMILES: C1C(=N)N=C(S1)N.Cl
• Canonical SMILES: N=C1CSC(=N1)N.Cl
• InChI: InChI=1S/C3H5N3S.ClH/c4-2-1-7-3(5)6-2;/h1H2,(H3,4,5,6);1H
• InChIKey: ANDLBJXZBLTCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-4,5-dihydro-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-imino-5H-1,3-thiazol-2-amine hydrochloride
• Synonyms: 2-Amino-4-imino-2-thiazoline hydrochloride; 2-氨基-4-亚氨基-2-噻唑啉 盐酸盐

Database IDs

• CAS Number: 36518-76-0
• MDL Number: MFCD00012721
• PubChem SID: 162229743
• PubChem CID: 2723857

CALCULATED PROPERTIES

• Acid pKa: 10.001117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8790765
• LogD (pH = 7.4): -0.7023189
• Log P: -0.5810779
• Molar Refractivity: 40.1908 cm^3
• Polarizability: 11.234493 Å^3
• Polar Surface Area: 62.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C3H5N3S · HCl