2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C22H17Cl2N3O2S — CID 17227923

IUPAC2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-27(17-8-3-2-4-9-17)21(29)14-6-5-7-16(12-14)25-22(30)26-20(28)18-11-10-15(23)13-19(18)24/h2-13H,1H3,(H2,25,26,28,30)
InChIKeyLTYWAXXWVBPSEL-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.40
Rot. Bonds4

About 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17227923) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17227923
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC Name2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIInChI=1S/C22H17Cl2N3O2S/c1-27(17-8-3-2-4-9-17)21(29)14-6-5-7-16(12-14)25-22(30)26-20(28)18-11-10-15(23)13-19(18)24/h2-13H,1H3,(H2,25,26,28,30)
InChIKeyLTYWAXXWVBPSEL-UHFFFAOYSA-N
XLogP5.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.40
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
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949
2,4-dichloro-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939146
3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-[2-(2,4-dichlorophenoxy)propanoylamino]-N-methyl-N-phenylbenzamide
CID 17227762

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17227923) is 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CN(C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1.
What is the InChIKey of 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is LTYWAXXWVBPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-27(17-8-3-2-4-9-17)21(29)14-6-5-7-16(12-14)25-22(30)26-20(28)18-11-10-15(23)13-19(18)24/h2-13H,1H3,(H2,25,26,28,30).
What are the key properties of 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 458.37 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17227923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).