N-(1,2,3-thiadiazol-4-ylmethyl)pyridin-3-amine

• ChemBase ID: 268226
• Molecular Formular: C8H8N4S
• Molecular Mass: 192.24092
• Monoisotopic Mass: 192.04696728
• SMILES: n1nc(cs1)CNc1cnccc1
• Canonical SMILES: c1ccc(cn1)NCc1csnn1
• InChI: InChI=1S/C8H8N4S/c1-2-7(4-9-3-1)10-5-8-6-13-12-11-8/h1-4,6,10H,5H2
• InChIKey: ZBRMULPEHIYEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2,3-thiadiazol-4-ylmethyl)pyridin-3-amine
• IUPAC Traditional name: N-(1,2,3-thiadiazol-4-ylmethyl)pyridin-3-amine
• Synonyms: N-(1,2,3-thiadiazol-4-ylmethyl)pyridin-3-amine

Database IDs

• MDL Number: MFCD12112953
• PubChem SID: 164324136
• PubChem CID: 43663800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42888257
• LogD (pH = 7.4): 0.6197531
• Log P: 0.6230341
• Molar Refractivity: 52.4833 cm^3
• Polarizability: 18.964966 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.246

Product Information

• Purity: 95%