5-({[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)amino]methyl}amino)-2,3-dihydro-1,3,4-thiadiazole-2-thione

• ChemBase ID: 157175
• Molecular Formular: C5H6N6S4
• Molecular Mass: 278.40134
• Monoisotopic Mass: 277.95367822
• SMILES: C(Nc1n[nH]c(=S)s1)Nc1n[nH]c(=S)s1
• Canonical SMILES: S=c1[nH]nc(s1)NCNc1n[nH]c(=S)s1
• InChI: InChI=1S/C5H6N6S4/c12-4-10-8-2(14-4)6-1-7-3-9-11-5(13)15-3/h1H2,(H,6,8)(H,7,9)(H,10,12)(H,11,13)
• InChIKey: RSNWORHVUOZYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)amino]methyl}amino)-2,3-dihydro-1,3,4-thiadiazole-2-thione
• IUPAC Traditional name: 5-({[(5-sulfanylidene-4H-1,3,4-thiadiazol-2-yl)amino]methyl}amino)-3H-1,3,4-thiadiazole-2-thione
• Synonyms: N,N′-Methylene-bis(2-amino-5-sulfhydryl-1,3,4-thiadiazole); Bismerthiazol; N,N′-亚甲基双(2-氨基-5-巯基-1,3,4-噻二唑); 叶枯唑

Database IDs

• CAS Number: 79319-85-0
• MDL Number: MFCD01681864
• PubChem SID: 162251312
• PubChem CID: 3035829

CALCULATED PROPERTIES

• Acid pKa: 6.955348
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2088523
• LogD (pH = 7.4): 1.5927185
• Log P: 2.2222385
• Molar Refractivity: 71.2873 cm^3
• Polarizability: 27.608887 Å^3
• Polar Surface Area: 72.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198 °C

Safety Information

• RTECS: XI4816000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: complies for identity (by LC-MS)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C5H6N6S4

DETAILS

Sigma Aldrich - 34238

Legal Information
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