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

C23H14Cl2N2O3S — CID 17109805

IUPAC3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2N2O3S/c24-18-9-8-15(12-19(18)25)21(28)27-23(31)26-16-6-3-5-13(10-16)17-11-14-4-1-2-7-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31)
InChIKeyKBBQZAFEJUHAMT-UHFFFAOYSA-N
MW469.35 g/mol
LogP5.89
Rot. Bonds3

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

3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17109805) has the molecular formula C23H14Cl2N2O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID17109805
Molecular FormulaC23H14Cl2N2O3S
Molecular Weight469.35 g/mol
Exact Mass468.01
IUPAC Name3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H14Cl2N2O3S/c24-18-9-8-15(12-19(18)25)21(28)27-23(31)26-16-6-3-5-13(10-16)17-11-14-4-1-2-7-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31)
InChIKeyKBBQZAFEJUHAMT-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'}

Analyze 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109812
3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
CID 91286283
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512
N-[3-(2-oxochromen-3-yl)phenyl]acetamide
CID 17102592
3-nitro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 17115765
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
2-chloro-N-[3-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 4572798
(E)-3-(4-methoxyphenyl)-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]prop-2-enamide
CID 2198684
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 17109805) is 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is KBBQZAFEJUHAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3S/c24-18-9-8-15(12-19(18)25)21(28)27-23(31)26-16-6-3-5-13(10-16)17-11-14-4-1-2-7-20(14)30-22(17)29/h1-12H,(H2,26,27,28,31).
What are the key properties of 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[3-(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 3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17109805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).