4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide

C15H15ClN2OS — CID 672153

IUPAC4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2ccc(Cl)cc2)c(=S)[nH]1
InChIInChI=1S/C15H15ClN2OS/c1-9-7-10(2)18-15(20)13(9)8-17-14(19)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOCRVAMGBQYZMCX-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.94
Rot. Bonds3

About 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide

4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 672153) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide
PubChem CID672153
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2ccc(Cl)cc2)c(=S)[nH]1
InChIInChI=1S/C15H15ClN2OS/c1-9-7-10(2)18-15(20)13(9)8-17-14(19)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyOCRVAMGBQYZMCX-UHFFFAOYSA-N
XLogP3.94
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(2-hydroxypropan-2-yl)benzamide
CID 71569515
4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
CID 95975954
N-[[2,6-bis(dimethylamino)phenyl]methyl]-4-chlorobenzamide
CID 2805368
(4-chlorophenyl)-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 122368732
4-chloro-N-[3-[(4-chlorobenzoyl)amino]-2,4,6-trimethylphenyl]benzamide
CID 1268889
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
3-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140752518
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
2-(2,6-dichlorophenyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 17405202

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide?
The IUPAC name of 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide (CID 672153) is 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide is Cc1cc(C)c(CNC(=O)c2ccc(Cl)cc2)c(=S)[nH]1.
What is the InChIKey of 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide?
The InChIKey is OCRVAMGBQYZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-9-7-10(2)18-15(20)13(9)8-17-14(19)11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide?
4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 306.82 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,6-dimethyl-2-sulfanylidene-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 672153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).