1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

• ChemBase ID: 284122
• Molecular Formular: C8H14N4S
• Molecular Mass: 198.28856
• Monoisotopic Mass: 198.09391747
• SMILES: n1c(snc1C)N1CCCNCC1
• Canonical SMILES: Cc1nsc(n1)N1CCNCCC1
• InChI: InChI=1S/C8H14N4S/c1-7-10-8(13-11-7)12-5-2-3-9-4-6-12/h9H,2-6H2,1H3
• InChIKey: MZKLTZIEMSVRMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
• Synonyms: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD20502069
• PubChem SID: 180669653
• PubChem CID: 54595871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1900458
• LogD (pH = 7.4): -0.9439832
• Log P: 1.0751709
• Molar Refractivity: 55.2268 cm^3
• Polarizability: 20.168999 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%