1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide

C13H11ClN2OS — CID 82422137

IUPAC1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide
SMILESCc1cc(=O)c(C(N)=S)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2OS/c1-8-6-12(17)11(13(15)18)7-16(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H2,15,18)
InChIKeyJUWCIHFNASGFBU-UHFFFAOYSA-N
MW278.76 g/mol
LogP2.43
Rot. Bonds2

About 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide

1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide (PubChem CID 82422137) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide
PubChem CID82422137
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide
SMILESCc1cc(=O)c(C(N)=S)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2OS/c1-8-6-12(17)11(13(15)18)7-16(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H2,15,18)
InChIKeyJUWCIHFNASGFBU-UHFFFAOYSA-N
XLogP2.43
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.43
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 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide?
The IUPAC name of 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide (CID 82422137) is 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide is Cc1cc(=O)c(C(N)=S)cn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide?
The InChIKey is JUWCIHFNASGFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-8-6-12(17)11(13(15)18)7-16(8)10-4-2-9(14)3-5-10/h2-7H,1H3,(H2,15,18).
What are the key properties of 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide?
1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide has a molecular weight of 278.76 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methyl-4-oxopyridine-3-carbothioamide is sourced from PubChem (CID 82422137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).