Basic information
- CAS
33313-10-9- Standard SMILES
CCCCCCCSc1nnc(N)s1- InChIKey
VXNPKYLZLLWUDZ-UHFFFAOYSA-N- Molecular formula
- C9H17N3S2
- Average molar mass
- 231.4 g/mol
- Monoisotopic mass
- 231.08638954
Names & identifiers
- Preferred name
- 1,3,4-Thiadiazole, 2-amino-5-(heptylthio)-
- IUPAC
- 5-heptylsulfanyl-1,3,4-thiadiazol-2-amine
- English name
- 2-Amino-5-(heptylthio)-1,3,4-thiadiazole
- Molecular formula
- C9H17N3S2
- Molecular weight
- 231.38
Names & synonyms
33313-10-92-Amino-5-(heptylthio)-1,3,4-thiadiazole5-heptylthio-1,3,4-thiadiazole-2-ylamine1,3,4-Thiadiazole, 2-amino-5-(heptylthio)-5-(heptylthio)-1,3,4-thiadiazol-2-amine5-heptylsulfanyl-1,3,4-thiadiazol-2-amine5-(Heptylsulfanyl)-1,3,4-thiadiazol-2-amineMLS000861788SCHEMBL9530535CHEMBL1496684DTXSID201328001HMS2808H03
Show more names
1,3,4-Thiadiazol-2-amine, 5-(heptylthio)-
SBB043674AKOS0002740952-amino-5-heptylthio-1,3,4-thiadiazoleSMR000460572ST502077835-(Heptylsulfanyl)-1,3,4-thiadiazol-2-amine #
Database identifiers
- CAS
33313-10-9- PubChem CID
- 534458
- DTXSID
DTXSID201328001- ChEMBL
CHEMBL1496684- Nikkaji
- J104.369B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
Solubility3.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 112 · 112-113 °C
- Boiling point
- 375.1 · 375.1±25.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 2.72 · 2.72±0.10(Predicted)
Related reactions
11 records
Compound notes
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