2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide

C13H11ClN2S2 — CID 3002193

IUPAC2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCc2cccc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2S2/c14-11-3-1-2-9(6-11)8-18-12-7-10(13(15)17)4-5-16-12/h1-7H,8H2,(H2,15,17)
InChIKeyCDXHTKRIRARZKG-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.66
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide

2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide (PubChem CID 3002193) has the molecular formula C13H11ClN2S2 and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide
PubChem CID3002193
Molecular FormulaC13H11ClN2S2
Molecular Weight294.83 g/mol
Exact Mass294.01
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(SCc2cccc(Cl)c2)c1
InChIInChI=1S/C13H11ClN2S2/c14-11-3-1-2-9(6-11)8-18-12-7-10(13(15)17)4-5-16-12/h1-7H,8H2,(H2,15,17)
InChIKeyCDXHTKRIRARZKG-UHFFFAOYSA-N
XLogP3.66
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide (CID 3002193) is 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide is NC(=S)c1ccnc(SCc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide?
The InChIKey is CDXHTKRIRARZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S2/c14-11-3-1-2-9(6-11)8-18-12-7-10(13(15)17)4-5-16-12/h1-7H,8H2,(H2,15,17).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide?
2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide has a molecular weight of 294.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-4-carbothioamide is sourced from PubChem (CID 3002193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).