2-(4-Chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
Basic information
- CAS
866009-21-4- Standard SMILES
CSC(NCc1ccncc1)=C(C#N)C(=O)c1ccc(Cl)cc1- InChIKey
ZOYFHKUGJXSZBF-UHFFFAOYSA-N- Molecular formula
- C17H14ClN3OS
- Average molar mass
- 343.8 g/mol
- Monoisotopic mass
- 343.0546109
Names & identifiers
- Preferred name
- 2-(4-Chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
- IUPAC
- 2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile
Names & synonyms
2-(4-chlorobenzoyl)-3-methylsulfanyl-3-(pyridin-4-ylmethylamino)prop-2-enenitrile(Z)-2-(4-chlorobenzoyl)-3-(methylsulfanyl)-3-[(4-pyridinylmethyl)amino]-2-propenenitrileDTXSID401124621AKOS0302536342-(4-Chlorobenzoyl)-3-(methylsulfanyl)-3-{[(pyridin-4-yl)methyl]amino}prop-2-enenitrile4-Chloro-I+/--[(methylthio)[(4-pyridinylmethyl)amino]methylene]-I(2)-oxobenzenepropanenitrile
Database identifiers
- CAS
866009-21-4- PubChem CID
- 3607301
- DTXSID
DTXSID401124621
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 485
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Compound notes
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