N-(4-chlorophenyl)pyridine-4-carbothioamide

C12H9ClN2S — CID 5377193

IUPACN-(4-chlorophenyl)pyridine-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C12H9ClN2S/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)
InChIKeyULEIGCSRSPVVAO-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.52
Rot. Bonds2

About N-(4-chlorophenyl)pyridine-4-carbothioamide

N-(4-chlorophenyl)pyridine-4-carbothioamide (PubChem CID 5377193) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)pyridine-4-carbothioamide
PubChem CID5377193
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC NameN-(4-chlorophenyl)pyridine-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C12H9ClN2S/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16)
InChIKeyULEIGCSRSPVVAO-UHFFFAOYSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridine-4-carbothioylamino)benzoic acid
CID 25218867
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
N-[(E)-[1-(4-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164622542
N'-(4-chlorobenzoyl)pyridine-4-carbohydrazide
CID 960057
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(4-chlorophenyl)-3-(1H-pyrazol-5-yl)thiourea
CID 4638473
1-N-(4-chlorophenyl)-2-N-pyridin-4-ylcyclohex-4-ene-1,2-dicarboxamide
CID 18873761
4-chloro-N-[(E)-1-pyridin-4-ylpropylideneamino]aniline
CID 10220810
pyridine-4-carbothioyl chloride
CID 18800884
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
N-(4-chlorophenyl)-4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxamide
CID 1468155

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)pyridine-4-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)pyridine-4-carbothioamide (CID 5377193) is N-(4-chlorophenyl)pyridine-4-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)pyridine-4-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)pyridine-4-carbothioamide is S=C(Nc1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of N-(4-chlorophenyl)pyridine-4-carbothioamide?
The InChIKey is ULEIGCSRSPVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16).
What are the key properties of N-(4-chlorophenyl)pyridine-4-carbothioamide?
N-(4-chlorophenyl)pyridine-4-carbothioamide has a molecular weight of 248.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)pyridine-4-carbothioamide is sourced from PubChem (CID 5377193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).