1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide

C13H10Cl2N2OS — CID 107017917

IUPAC1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2OS/c14-10-4-1-5-11(15)9(10)7-17-6-2-3-8(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19)
InChIKeyKTIWZKODAXBHEF-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide

1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide (PubChem CID 107017917) has the molecular formula C13H10Cl2N2OS and a molecular weight of 313.21 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
PubChem CID107017917
Molecular FormulaC13H10Cl2N2OS
Molecular Weight313.21 g/mol
Exact Mass311.99
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide
SMILESNC(=S)c1cccn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C13H10Cl2N2OS/c14-10-4-1-5-11(15)9(10)7-17-6-2-3-8(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19)
InChIKeyKTIWZKODAXBHEF-UHFFFAOYSA-N
XLogP2.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017905
1-[(5-chloro-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017906
2-oxo-1-(1,3-thiazol-2-ylmethyl)pyridine-3-carbothioamide
CID 107017936
1-[(3-methyl-2-pyridinyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017678
1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
1-[(3-bromo-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017898
1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017900
1-(2-methoxypropyl)-2-oxopyridine-3-carbothioamide
CID 107017787
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
2-chlorobenzenecarbothioamide
CID 139147259

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide (CID 107017917) is 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide is NC(=S)c1cccn(Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
The InChIKey is KTIWZKODAXBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2OS/c14-10-4-1-5-11(15)9(10)7-17-6-2-3-8(12(16)19)13(17)18/h1-6H,7H2,(H2,16,19).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide?
1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide has a molecular weight of 313.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-2-oxopyridine-3-carbothioamide is sourced from PubChem (CID 107017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).