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

C23H14Cl2N2O3S — CID 5026512

IUPAC4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-15-7-5-13(6-8-15)21(28)27-23(31)26-16-9-10-17(19(25)12-16)18-11-14-3-1-2-4-20(14)30-22(18)29/h1-12H,(H2,26,27,28,31)
InChIKeyAUODKSQCYZSCHH-UHFFFAOYSA-N
MW469.35 g/mol
LogP5.89
Rot. Bonds3

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

4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 5026512) has the molecular formula C23H14Cl2N2O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID5026512
Molecular FormulaC23H14Cl2N2O3S
Molecular Weight469.35 g/mol
Exact Mass468.01
IUPAC Name4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2N2O3S/c24-15-7-5-13(6-8-15)21(28)27-23(31)26-16-9-10-17(19(25)12-16)18-11-14-3-1-2-4-20(14)30-22(18)29/h1-12H,(H2,26,27,28,31)
InChIKeyAUODKSQCYZSCHH-UHFFFAOYSA-N
XLogP5.89
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.89
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

N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 5094011
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3356833
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3915161
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3933108
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 3440474
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17317254
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
3-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2222008
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]hexanamide
CID 4562851
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 5026512) is 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is AUODKSQCYZSCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3S/c24-15-7-5-13(6-8-15)21(28)27-23(31)26-16-9-10-17(19(25)12-16)18-11-14-3-1-2-4-20(14)30-22(18)29/h1-12H,(H2,26,27,28,31).
What are the key properties of 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 469.35 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 5026512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).