N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-3,4,5-trimethoxybenzamide

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Basic information

CAS: 729563-00-2
Standard SMILES: COc1cc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)cc(OC)c1OC
InChIKey: WYEVPJQAJFWWRR-UHFFFAOYSA-N
Molecular formula: C20H22N4O4S
Average molar mass: 414.5 g/mol
Monoisotopic mass: 414.13617637

Names & identifiers

Preferred name: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-3,4,5-trimethoxybenzamide
IUPAC: N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-3,4,5-trimethoxybenzamide

Names & synonyms

N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-3,4,5-trimethoxybenzamideMLS002245248CHEMBL1733294DTXSID601325392HMS3090P16AKOS034464141729563-00-2SMR001308903SR-01000040376SR-01000040376-1Z56893431N-{(2-Cyanoethyl)[(pyridin-3-yl)methyl]carbamothioyl}-3,4,5-trimethoxybenzamide

Database identifiers

CAS: 729563-00-2
PubChem CID: 2396836
DTXSID: DTXSID601325392
ChEMBL: CHEMBL1733294

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 129 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 582

Experimental & physicochemical properties

Solubility59.3 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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