N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide

C12H9ClN2S2 — CID 154643122

IUPACN-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(S)c1)c1ccccn1
InChIInChI=1S/C12H9ClN2S2/c13-9-5-4-8(7-11(9)16)15-12(17)10-3-1-2-6-14-10/h1-7,16H,(H,15,17)
InChIKeyZHVMTDWAOMSAJC-UHFFFAOYSA-N
MW280.81 g/mol
LogP3.81
Rot. Bonds2

About N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide

N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide (PubChem CID 154643122) has the molecular formula C12H9ClN2S2 and a molecular weight of 280.81 g/mol. Its IUPAC name is N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
PubChem CID154643122
Molecular FormulaC12H9ClN2S2
Molecular Weight280.81 g/mol
Exact Mass279.99
IUPAC NameN-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(S)c1)c1ccccn1
InChIInChI=1S/C12H9ClN2S2/c13-9-5-4-8(7-11(9)16)15-12(17)10-3-1-2-6-14-10/h1-7,16H,(H,15,17)
InChIKeyZHVMTDWAOMSAJC-UHFFFAOYSA-N
XLogP3.81
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.81
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(pyridine-2-carbothioylamino)phenyl]pyridine-2-carbothioamide
CID 15592021
N-[4-chloro-3-[dideuterio(fluoro)methyl]sulfanylphenyl]pyridine-2-carbothioamide
CID 164738417
N-(4-fluorophenyl)pyridine-2-carbothioamide
CID 14510216
N-(4-methylsulfinylphenyl)pyridine-2-carbothioamide
CID 14510237
N-(4-methylsulfanylphenyl)pyridine-2-carbothioamide
CID 14510213
N-[3-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carbothioamide
CID 14510226
N-[3-[dideuterio(fluoro)methyl]sulfanyl-4-fluorophenyl]pyridine-2-carbothioamide
CID 164738405
N-[4-chloro-3-(triiodomethoxy)phenyl]pyridine-2-carboxamide
CID 166998512
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
N-(3,5-dichloro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 82884387
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-2-carbothioamide
CID 14510247

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide (CID 154643122) is N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide is S=C(Nc1ccc(Cl)c(S)c1)c1ccccn1.
What is the InChIKey of N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide?
The InChIKey is ZHVMTDWAOMSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S2/c13-9-5-4-8(7-11(9)16)15-12(17)10-3-1-2-6-14-10/h1-7,16H,(H,15,17).
What are the key properties of N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide?
N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide has a molecular weight of 280.81 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-sulfanylphenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 154643122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).