N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide

C23H20ClN3O2S — CID 17251768

IUPACN-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-4-2-3-5-20(15)22(29)25-18-10-12-19(13-11-18)26-23(30)27-21(28)14-16-6-8-17(24)9-7-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyNQNHOVQHQWRRCS-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.96
Rot. Bonds5

About N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide

N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide (PubChem CID 17251768) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
PubChem CID17251768
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC NameN-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClN3O2S/c1-15-4-2-3-5-20(15)22(29)25-18-10-12-19(13-11-18)26-23(30)27-21(28)14-16-6-8-17(24)9-7-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyNQNHOVQHQWRRCS-UHFFFAOYSA-N
XLogP4.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-2-methylbenzamide
CID 4629267
N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide (CID 17251768) is N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide?
The InChIKey is NQNHOVQHQWRRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-15-4-2-3-5-20(15)22(29)25-18-10-12-19(13-11-18)26-23(30)27-21(28)14-16-6-8-17(24)9-7-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide?
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide has a molecular weight of 437.95 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 17251768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).