N-(4-chlorophenyl)pyridine-2-carbothioamide

C12H9ClN2S — CID 5355997

IUPACN-(4-chlorophenyl)pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C12H9ClN2S/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16)
InChIKeyVXTYEGVJUVFYFH-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.52
Rot. Bonds2

About N-(4-chlorophenyl)pyridine-2-carbothioamide

N-(4-chlorophenyl)pyridine-2-carbothioamide (PubChem CID 5355997) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)pyridine-2-carbothioamide
PubChem CID5355997
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC NameN-(4-chlorophenyl)pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C12H9ClN2S/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16)
InChIKeyVXTYEGVJUVFYFH-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'}

Analyze N-(4-chlorophenyl)pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyridine-2-carbothioic acid phenylamide
CID 759327
N-Phenyl-2-pyridinemethanamine
CID 78027
5-Amino-2-chloropyridine
CID 79305
4-chloro-N-(pyridin-3-ylmethyl)aniline
CID 2804545
N-(4-Chlorophenyl)-N'-(3-pyridinyl)urea
CID 759079
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
N-(4-Chlorophenyl)-N'-(2-pyridinylmethyl)urea
CID 853195
N-(3-chloro-4-fluorophenyl)-N'-3-pyridinylthiourea
CID 972091
N-(3,5-dichlorophenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 2730107
N-(3-chlorophenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
CID 881855
2-Chloro-6-(pyridin-2-yl)pyridine
CID 11116850
(5-Chloropyridin-2-yl)methanamine
CID 21069929

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)pyridine-2-carbothioamide (CID 5355997) is N-(4-chlorophenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)pyridine-2-carbothioamide is S=C(Nc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of N-(4-chlorophenyl)pyridine-2-carbothioamide?
The InChIKey is VXTYEGVJUVFYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16).
What are the key properties of N-(4-chlorophenyl)pyridine-2-carbothioamide?
N-(4-chlorophenyl)pyridine-2-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-2-carbothioamide is sourced from PubChem (CID 5355997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).