(Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-4,5-dihydro-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide

• ChemBase ID: 252206
• Molecular Formular: C17H15ClN4S
• Molecular Mass: 342.8458
• Monoisotopic Mass: 342.07059518
• SMILES: c\1(=N\C(=N/c2ccccc2)\c2ccccc2)/n(c(ns1)CCl)C
• Canonical SMILES: ClCc1ns/c(=N\C(=N/c2ccccc2)\c2ccccc2)/n1C
• InChI: InChI=1S/C17H15ClN4S/c1-22-15(12-18)21-23-17(22)20-16(13-8-4-2-5-9-13)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3/b19-16-,20-17-
• InChIKey: OMAJUAIZNYQVBQ-DUQSFWPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-4,5-dihydro-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N-[(5Z)-3-(chloromethyl)-4-methyl-1,2,4-thiadiazol-5-ylidene]-N'-phenylbenzene-1-carboximidamide
• Synonyms: N-[(5Z)-3-(chloromethyl)-4-methyl-1,2,4-thiadiazol-5(4H)-ylidene]-N'-phenylbenzenecarboximidamide

Database IDs

• MDL Number: MFCD08691107
• PubChem SID: 164308116
• PubChem CID: 16227124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7925425
• LogD (pH = 7.4): 4.7925506
• Log P: 4.7925506
• Molar Refractivity: 98.7461 cm^3
• Polarizability: 36.60529 Å^3
• Polar Surface Area: 40.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.92

Product Information

• Purity: 95%