4-(aminomethyl)-1,3-thiazol-2-amine

• ChemBase ID: 24727
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1c(scc1CN)N
• Canonical SMILES: NCc1csc(n1)N
• InChI: InChI=1S/C4H7N3S/c5-1-3-2-8-4(6)7-3/h2H,1,5H2,(H2,6,7)
• InChIKey: AXYHVVSEWSUNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(aminomethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(Aminomethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 197893-32-6
• MDL Number: MFCD08445680
• PubChem SID: 160988034
• PubChem CID: 22401521

CALCULATED PROPERTIES

• Acid pKa: 16.675224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9259808
• LogD (pH = 7.4): -1.2813808
• Log P: -0.30539703
• Molar Refractivity: 33.3913 cm^3
• Polarizability: 12.632956 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false