3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C22H18ClN3O2S — CID 17230427

IUPAC3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O2S/c1-26(19-8-3-2-4-9-19)21(28)15-10-12-18(13-11-15)24-22(29)25-20(27)16-6-5-7-17(23)14-16/h2-14H,1H3,(H2,24,25,27,29)
InChIKeyRFXSVRGQSOSMPU-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.74
Rot. Bonds4

About 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17230427) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17230427
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C22H18ClN3O2S/c1-26(19-8-3-2-4-9-19)21(28)15-10-12-18(13-11-15)24-22(29)25-20(27)16-6-5-7-17(23)14-16/h2-14H,1H3,(H2,24,25,27,29)
InChIKeyRFXSVRGQSOSMPU-UHFFFAOYSA-N
XLogP4.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227923
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3,5-dichloro-N-[4-[methyl(phenyl)carbamoyl]phenyl]benzamide
CID 17230299
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17230427) is 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CN(C(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is RFXSVRGQSOSMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-26(19-8-3-2-4-9-19)21(28)15-10-12-18(13-11-15)24-22(29)25-20(27)16-6-5-7-17(23)14-16/h2-14H,1H3,(H2,24,25,27,29).
What are the key properties of 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 423.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17230427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).