6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

C13H12ClN5O2S — CID 15956656

IUPAC6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIInChI=1S/C13H12ClN5O2S/c1-7-5-10(21-2)17-12(16-7)19-13(22)18-11(20)8-3-4-9(14)15-6-8/h3-6H,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyVTHDEEKDBWJLIH-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.97
Rot. Bonds3

About 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 15956656) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
PubChem CID15956656
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIInChI=1S/C13H12ClN5O2S/c1-7-5-10(21-2)17-12(16-7)19-13(22)18-11(20)8-3-4-9(14)15-6-8/h3-6H,1-2H3,(H2,16,17,18,19,20,22)
InChIKeyVTHDEEKDBWJLIH-UHFFFAOYSA-N
XLogP1.97
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155632
2-chloro-N-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155634
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15534902
2-chloro-N-[(4-chloro-6-ethoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155635
6-chloro-N-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155637
5,6-dichloro-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155638
6-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15956657
2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15956659
4-(2-Chloroanilino)-6-[(6-methoxy-2-pyridinyl)amino]pyridine-3-carboxamide
CID 171343004
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 14346886
N-(6-methoxypyrimidin-4-yl)nicotinamide
CID 71795717
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 14346883

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (CID 15956656) is 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is COc1cc(C)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1.
What is the InChIKey of 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is VTHDEEKDBWJLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-7-5-10(21-2)17-12(16-7)19-13(22)18-11(20)8-3-4-9(14)15-6-8/h3-6H,1-2H3,(H2,16,17,18,19,20,22).
What are the key properties of 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 337.79 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 15956656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).