2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C25H20N2O3S — CID 2200235

IUPAC2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1
InChIInChI=1S/C25H20N2O3S/c1-15-7-12-20(16(2)13-15)23(28)27-25(31)26-19-10-8-17(9-11-19)21-14-18-5-3-4-6-22(18)30-24(21)29/h3-14H,1-2H3,(H2,26,27,28,31)
InChIKeyJRJGVVIONXHSKN-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.20
Rot. Bonds3

About 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2200235) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID2200235
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1
InChIInChI=1S/C25H20N2O3S/c1-15-7-12-20(16(2)13-15)23(28)27-25(31)26-19-10-8-17(9-11-19)21-14-18-5-3-4-6-22(18)30-24(21)29/h3-14H,1-2H3,(H2,26,27,28,31)
InChIKeyJRJGVVIONXHSKN-UHFFFAOYSA-N
XLogP5.20
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
4-(2-oxochromen-3-yl)-N-(2,4,6-trimethylphenyl)benzamide
CID 3893067
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
3-methyl-4-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 23992064
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 2200235) is 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is JRJGVVIONXHSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-15-7-12-20(16(2)13-15)23(28)27-25(31)26-19-10-8-17(9-11-19)21-14-18-5-3-4-6-22(18)30-24(21)29/h3-14H,1-2H3,(H2,26,27,28,31).
What are the key properties of 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2200235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).