N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

C21H24ClN3O2S — CID 17197318

IUPACN-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C21H24ClN3O2S/c1-2-3-13-23-20(27)16-8-6-9-17(14-16)24-21(28)25-19(26)12-11-15-7-4-5-10-18(15)22/h4-10,14H,2-3,11-13H2,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyGQAFEGICWFARGI-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.32
Rot. Bonds8

About N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide

N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (PubChem CID 17197318) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
PubChem CID17197318
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C21H24ClN3O2S/c1-2-3-13-23-20(27)16-8-6-9-17(14-16)24-21(28)25-19(26)12-11-15-7-4-5-10-18(15)22/h4-10,14H,2-3,11-13H2,1H3,(H,23,27)(H2,24,25,26,28)
InChIKeyGQAFEGICWFARGI-UHFFFAOYSA-N
XLogP4.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17195445
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179278
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 17197199
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
N-butyl-3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]benzamide
CID 54832394
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The IUPAC name of N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide (CID 17197318) is N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide.
What is the SMILES notation for N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The canonical SMILES for N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is CCCCNC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
The InChIKey is GQAFEGICWFARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-2-3-13-23-20(27)16-8-6-9-17(14-16)24-21(28)25-19(26)12-11-15-7-4-5-10-18(15)22/h4-10,14H,2-3,11-13H2,1H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide?
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide has a molecular weight of 417.96 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide is sourced from PubChem (CID 17197318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).