2-mercapto-N-(thiophen-2-ylmethyl)nicotinamide

HCID 178523048

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(NCc1cccs1)c1cccnc1S
InChIKey: PHBMUFFFVXSNGF-UHFFFAOYSA-N
Molecular formula: C11H10N2OS2
Average molar mass: 250.3 g/mol
Monoisotopic mass: 250.02345529

Names & identifiers

Preferred name: 2-mercapto-N-(thiophen-2-ylmethyl)nicotinamide
IUPAC: 2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-pyridine-3-carboxamide

Names & synonyms

2-mercapto-N-(thiophen-2-ylmethyl)nicotinamideSCHEMBL1722407PHBMUFFFVXSNGF-UHFFFAOYSA-N

Database identifiers

PubChem CID: 36519555

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 363

Related reactions

17 records

New reaction record

HRID 151014As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 211048As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 660045As productuspto-grants-2011_12

HRID 660058As reactantuspto-grants-2011_12

HRID 660059As reactantuspto-grants-2011_12

HRID 660060As reactantuspto-grants-2011_12

HRID 1113058As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1202585As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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