4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide

C18H18ClN3O2S — CID 17234503

IUPAC4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-2-20-17(24)13-5-9-15(10-6-13)21-18(25)22-16(23)11-12-3-7-14(19)8-4-12/h3-10H,2,11H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyOXSMEVHSARHTKZ-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.15
Rot. Bonds5

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

4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide (PubChem CID 17234503) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
PubChem CID17234503
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-2-20-17(24)13-5-9-15(10-6-13)21-18(25)22-16(23)11-12-3-7-14(19)8-4-12/h3-10H,2,11H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyOXSMEVHSARHTKZ-UHFFFAOYSA-N
XLogP3.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.15
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]carbamoyl]phenyl]butanamide
CID 4937156
2-(4-chlorophenyl)-N-[(4-propoxyphenyl)carbamothioyl]acetamide
CID 4943277
N-[4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251768
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
2-(4-chlorophenyl)-N-[(6-chloro-3-pyridinyl)carbamothioyl]acetamide
CID 54788250
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-N-ethylbenzamide
CID 55802304
3-[[2-(4-chlorophenyl)acetyl]amino]-N-ethylbenzamide
CID 17230707
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
CID 26160978
2-(4-chlorophenyl)-N-[(3-hydroxyphenyl)carbamothioyl]acetamide
CID 4939207

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide (CID 17234503) is 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide?
The InChIKey is OXSMEVHSARHTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-2-20-17(24)13-5-9-15(10-6-13)21-18(25)22-16(23)11-12-3-7-14(19)8-4-12/h3-10H,2,11H2,1H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide?
4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide has a molecular weight of 375.88 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide is sourced from PubChem (CID 17234503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).