N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide

C22H24N4O2S — CID 58369052

IUPACN-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1cc2c(cn1)cc(-c1cc(NC(=S)NC(=O)C(C)C)ccc1C)c(=O)n2C
InChIInChI=1S/C22H24N4O2S/c1-12(2)20(27)25-22(29)24-16-7-6-13(3)17(10-16)18-9-15-11-23-14(4)8-19(15)26(5)21(18)28/h6-12H,1-5H3,(H2,24,25,27,29)
InChIKeyCCIURAVVHIRAQZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.69
Rot. Bonds3

About N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide

N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 58369052) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide
PubChem CID58369052
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide
SMILESCc1cc2c(cn1)cc(-c1cc(NC(=S)NC(=O)C(C)C)ccc1C)c(=O)n2C
InChIInChI=1S/C22H24N4O2S/c1-12(2)20(27)25-22(29)24-16-7-6-13(3)17(10-16)18-9-15-11-23-14(4)8-19(15)26(5)21(18)28/h6-12H,1-5H3,(H2,24,25,27,29)
InChIKeyCCIURAVVHIRAQZ-UHFFFAOYSA-N
XLogP3.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3,4-dimethylbenzamide
CID 59212337
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]pyridine-2-carboxamide
CID 59212447
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-1,3,4,5-tetramethylpyrrole-2-carboxamide
CID 24954166
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-1,3-oxazole-4-carboxamide
CID 24951699
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-methylthiophene-2-carboxamide
CID 59212300
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 59212373
1-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-thiophen-2-ylurea
CID 59212524
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-2,5-dimethylfuran-3-carboxamide
CID 59212401
(Z)-2-amino-N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-hydrazinylprop-2-enamide
CID 143662424
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carboxamide
CID 162287747
N-[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]-4H-imidazole-2-carboxamide
CID 163459698
3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methyl-N-(6-methyl-3-pyridinyl)benzamide
CID 59212346

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide (CID 58369052) is N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide is Cc1cc2c(cn1)cc(-c1cc(NC(=S)NC(=O)C(C)C)ccc1C)c(=O)n2C.
What is the InChIKey of N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is CCIURAVVHIRAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-12(2)20(27)25-22(29)24-16-7-6-13(3)17(10-16)18-9-15-11-23-14(4)8-19(15)26(5)21(18)28/h6-12H,1-5H3,(H2,24,25,27,29).
What are the key properties of N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide?
N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 408.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,7-dimethyl-2-oxo-1,6-naphthyridin-3-yl)-4-methylphenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 58369052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).