2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide

C24H22ClN3O2S — CID 4944628

IUPAC2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C24H22ClN3O2S/c1-15-7-12-19(13-16(15)2)26-23(30)20-5-3-4-6-21(20)27-24(31)28-22(29)14-17-8-10-18(25)11-9-17/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyNILMPMFZXMUPCD-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.26
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide

2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 4944628) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
PubChem CID4944628
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C24H22ClN3O2S/c1-15-7-12-19(13-16(15)2)26-23(30)20-5-3-4-6-21(20)27-24(31)28-22(29)14-17-8-10-18(25)11-9-17/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyNILMPMFZXMUPCD-UHFFFAOYSA-N
XLogP5.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.26
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

N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
4-[2-[[2-(4-chlorophenyl)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 4937162
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-2-oxopyridine-3-carboxamide
CID 7598067
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
CID 4945136
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 29263476
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide (CID 4944628) is 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is NILMPMFZXMUPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-15-7-12-19(13-16(15)2)26-23(30)20-5-3-4-6-21(20)27-24(31)28-22(29)14-17-8-10-18(25)11-9-17/h3-13H,14H2,1-2H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide?
2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 451.98 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 4944628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).