2-(4-chlorobenzoyl)pyridine-4-carbothioamide

C13H9ClN2OS — CID 5372484

IUPAC2-(4-chlorobenzoyl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-1-8(2-4-10)12(17)11-7-9(13(15)18)5-6-16-11/h1-7H,(H2,15,18)
InChIKeyKGKSXUUBEXTDAV-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.60
Rot. Bonds3

About 2-(4-chlorobenzoyl)pyridine-4-carbothioamide

2-(4-chlorobenzoyl)pyridine-4-carbothioamide (PubChem CID 5372484) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)pyridine-4-carbothioamide
PubChem CID5372484
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name2-(4-chlorobenzoyl)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-1-8(2-4-10)12(17)11-7-9(13(15)18)5-6-16-11/h1-7H,(H2,15,18)
InChIKeyKGKSXUUBEXTDAV-UHFFFAOYSA-N
XLogP2.60
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(dimethylamino)-2-pyridinyl]methanone
CID 138968408
2-(4-chlorobenzoyl)-N-phenylpyridine-4-carboxamide;ethene
CID 23320864
[amino-(4-chlorophenyl)methylidene]azanium chloride
CID 10888750
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
5-carbamothioyl-N-(5-chloro-2-fluorophenyl)pyridine-2-carboxamide
CID 63722901
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
2-methylsulfonylpyridine-4-carbothioamide
CID 47003466
4-[1-(4-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62983627
4-N-[3-(4-chlorophenyl)oxetan-3-yl]pyridine-2,4-dicarboxamide
CID 166401794
2-N-[1-(4-chlorophenyl)pyrazol-3-yl]pyridine-2,4-dicarboxamide
CID 167891870
4-[(4-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003010

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)pyridine-4-carbothioamide?
The IUPAC name of 2-(4-chlorobenzoyl)pyridine-4-carbothioamide (CID 5372484) is 2-(4-chlorobenzoyl)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(4-chlorobenzoyl)pyridine-4-carbothioamide?
The canonical SMILES for 2-(4-chlorobenzoyl)pyridine-4-carbothioamide is NC(=S)c1ccnc(C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorobenzoyl)pyridine-4-carbothioamide?
The InChIKey is KGKSXUUBEXTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-10-3-1-8(2-4-10)12(17)11-7-9(13(15)18)5-6-16-11/h1-7H,(H2,15,18).
What are the key properties of 2-(4-chlorobenzoyl)pyridine-4-carbothioamide?
2-(4-chlorobenzoyl)pyridine-4-carbothioamide has a molecular weight of 276.75 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)pyridine-4-carbothioamide is sourced from PubChem (CID 5372484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).