3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 237699
• Molecular Formular: C5H8ClN3S
• Molecular Mass: 177.65512
• Monoisotopic Mass: 177.01274595
• SMILES: n1c(snc1CCl)N(C)C
• Canonical SMILES: ClCc1nsc(n1)N(C)C
• InChI: InChI=1S/C5H8ClN3S/c1-9(2)5-7-4(3-6)8-10-5/h3H2,1-2H3
• InChIKey: UUINIJPFNXSOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD20623535
• PubChem SID: 164293609
• PubChem CID: 18984635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1599016
• LogD (pH = 7.4): 2.1599097
• Log P: 2.15991
• Molar Refractivity: 44.3592 cm^3
• Polarizability: 15.857433 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%