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

C24H17ClN2O3S — CID 17109812

IUPAC3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Cl
InChIInChI=1S/C24H17ClN2O3S/c1-14-6-7-17(13-20(14)25)22(28)27-24(31)26-18-10-8-15(9-11-18)19-12-16-4-2-3-5-21(16)30-23(19)29/h2-13H,1H3,(H2,26,27,28,31)
InChIKeyFCIFRQOURQKDJZ-UHFFFAOYSA-N
MW448.93 g/mol
LogP5.55
Rot. Bonds3

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

3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17109812) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
PubChem CID17109812
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Cl
InChIInChI=1S/C24H17ClN2O3S/c1-14-6-7-17(13-20(14)25)22(28)27-24(31)26-18-10-8-15(9-11-18)19-12-16-4-2-3-5-21(16)30-23(19)29/h2-13H,1H3,(H2,26,27,28,31)
InChIKeyFCIFRQOURQKDJZ-UHFFFAOYSA-N
XLogP5.55
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 55.55
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

2,4-dimethyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2200235
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
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
4-chloro-N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 5026512
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003
5-bromo-2-chloro-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17314213
2-chloro-4-methyl-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2231738
3-chloro-N-[4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide
CID 3322024
3,4-dimethoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 6486652
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-phenylbenzamide
CID 2209632
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-4-(2-oxochromen-3-yl)benzamide
CID 3365967

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide (CID 17109812) is 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is FCIFRQOURQKDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-14-6-7-17(13-20(14)25)22(28)27-24(31)26-18-10-8-15(9-11-18)19-12-16-4-2-3-5-21(16)30-23(19)29/h2-13H,1H3,(H2,26,27,28,31).
What are the key properties of 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide?
3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 448.93 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17109812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).