3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

C23H19Cl2N3O2S — CID 43878077

IUPAC3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-14(15-6-3-2-4-7-15)26-21(29)16-8-5-9-20(12-16)27-23(31)28-22(30)17-10-18(24)13-19(25)11-17/h2-14H,1H3,(H,26,29)(H2,27,28,30,31)
InChIKeyOOHNSSWLQVOYQW-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.61
Rot. Bonds5

About 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 43878077) has the molecular formula C23H19Cl2N3O2S and a molecular weight of 472.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID43878077
Molecular FormulaC23H19Cl2N3O2S
Molecular Weight472.40 g/mol
Exact Mass471.06
IUPAC Name3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(NC(=O)c1cccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c1)c1ccccc1
InChIInChI=1S/C23H19Cl2N3O2S/c1-14(15-6-3-2-4-7-15)26-21(29)16-8-5-9-20(12-16)27-23(31)28-22(30)17-10-18(24)13-19(25)11-17/h2-14H,1H3,(H,26,29)(H2,27,28,30,31)
InChIKeyOOHNSSWLQVOYQW-UHFFFAOYSA-N
XLogP5.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.61
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

3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997
2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877795
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 43878077) is 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is CC(NC(=O)c1cccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c1)c1ccccc1.
What is the InChIKey of 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OOHNSSWLQVOYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S/c1-14(15-6-3-2-4-7-15)26-21(29)16-8-5-9-20(12-16)27-23(31)28-22(30)17-10-18(24)13-19(25)11-17/h2-14H,1H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 472.40 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).