5-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 330750
• Molecular Formular: C9H16N4S3
• Molecular Mass: 276.44514
• Monoisotopic Mass: 276.05370953
• SMILES: s1c(nnc1CCNC1CSCCSC1)N
• Canonical SMILES: Nc1nnc(s1)CCNC1CSCCSC1
• InChI: InChI=1S/C9H16N4S3/c10-9-13-12-8(16-9)1-2-11-7-5-14-3-4-15-6-7/h7,11H,1-6H2,(H2,10,13)
• InChIKey: ZEVMVSJZJRQWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(1,4-dithiepan-6-ylamino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(1,4-dithiepan-6-ylamino)ethyl]-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6368062
• LogD (pH = 7.4): -1.2063278
• Log P: 0.4257535
• Molar Refractivity: 75.1967 cm^3
• Polarizability: 28.13651 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -0.58
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4