5-{[3-(dimethylamino)propyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30088
• Molecular Formular: C7H14N4S2
• Molecular Mass: 218.34286
• Monoisotopic Mass: 218.06598847
• SMILES: s1c(nnc1N)SCCCN(C)C
• Canonical SMILES: CN(CCCSc1nnc(s1)N)C
• InChI: InChI=1S/C7H14N4S2/c1-11(2)4-3-5-12-7-10-9-6(8)13-7/h3-5H2,1-2H3,(H2,8,9)
• InChIKey: RROQWVYFDYMUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(dimethylamino)propyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[3-(dimethylamino)propyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(3-Dimethylamino-propylsulfanyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD01575948
• PubChem SID: 160993395
• PubChem CID: 6486657

CALCULATED PROPERTIES

• Acid pKa: 14.496142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3695295
• LogD (pH = 7.4): -0.8407463
• Log P: 0.8909094
• Molar Refractivity: 60.7288 cm^3
• Polarizability: 22.215765 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false