2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

C25H19ClN2O3S — CID 2231738

IUPAC2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c(Cl)c1
InChIInChI=1S/C25H19ClN2O3S/c1-14-7-10-18(20(26)11-14)23(29)28-25(32)27-21-13-16(9-8-15(21)2)19-12-17-5-3-4-6-22(17)31-24(19)30/h3-13H,1-2H3,(H2,27,28,29,32)
InChIKeyQCJXQKLSSCAFKY-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.86
Rot. Bonds3

About 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide

2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2231738) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID2231738
Molecular FormulaC25H19ClN2O3S
Molecular Weight462.96 g/mol
Exact Mass462.08
IUPAC Name2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c(Cl)c1
InChIInChI=1S/C25H19ClN2O3S/c1-14-7-10-18(20(26)11-14)23(29)28-25(32)27-21-13-16(9-8-15(21)2)19-12-17-5-3-4-6-22(17)31-24(19)30/h3-13H,1-2H3,(H2,27,28,29,32)
InChIKeyQCJXQKLSSCAFKY-UHFFFAOYSA-N
XLogP5.86
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.86
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

5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
5-(4-chlorophenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17112316
2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17103066
5-bromo-2-methoxy-N-[[2-methoxy-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-methylbenzamide
CID 3945792
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17112234
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169828
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
3-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-4-methylbenzoate
CID 6980492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 2231738) is 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(-c3cc4ccccc4oc3=O)ccc2C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is QCJXQKLSSCAFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c1-14-7-10-18(20(26)11-14)23(29)28-25(32)27-21-13-16(9-8-15(21)2)19-12-17-5-3-4-6-22(17)31-24(19)30/h3-13H,1-2H3,(H2,27,28,29,32).
What are the key properties of 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 462.96 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2231738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).