(1-amino-2-chloroethylidene)amino 2-(methylsulfanyl)pyridine-3-carboxylate

• ChemBase ID: 85904
• Molecular Formular: C9H10ClN3O2S
• Molecular Mass: 259.7126
• Monoisotopic Mass: 259.01822526
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cccnc1SC
• Canonical SMILES: CSc1ncccc1C(=O)O/N=C(/CCl)\N
• InChI: InChI=1S/C9H10ClN3O2S/c1-16-8-6(3-2-4-12-8)9(14)15-13-7(11)5-10/h2-4H,5H2,1H3,(H2,11,13)
• InChIKey: YQRICNFHGXHCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 2-(methylsulfanyl)pyridine-3-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2-(methylsulfanyl)pyridine-3-carboxylate
• Synonyms: 2-chloro-N'-({[2-(methylthio)pyridin-3-yl]carbonyl}oxy)ethanimidamide

Database IDs

• MDL Number: MFCD01567020
• PubChem SID: 162073020
• PubChem CID: 9582880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7755827
• LogD (pH = 7.4): 1.7757692
• Log P: 1.7757716
• Molar Refractivity: 63.9004 cm^3
• Polarizability: 24.38114 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true