Basic information
- CAS
851396-40-2- Standard SMILES
CC(C#N)Sc1nnc(Nc2ccccc2)s1- InChIKey
YCWHMWYIBUFRAI-UHFFFAOYSA-N- Molecular formula
- C11H10N4S2
- Average molar mass
- 262.4 g/mol
- Monoisotopic mass
- 262.03468868
Names & identifiers
- Preferred name
- 2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
- IUPAC
- 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
Names & synonyms
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrileMLS000772203CHEMBL1888439DTXSID801321308HMS2738J17AKOS017024692NCGC00301750-01851396-40-2SMR000344330AB00604914-06SR-01000063335SR-01000063335-1
Show more names
Z25403634
Database identifiers
- CAS
851396-40-2- PubChem CID
- 4881920
- DTXSID
DTXSID801321308- ChEMBL
CHEMBL1888439
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Solubility8.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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