N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C22H27N3O4S — CID 17218473

IUPACN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(2)14-29-19-7-5-4-6-18(19)21(27)25-22(30)24-17-10-8-16(9-11-17)20(26)23-12-13-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyLBWNHDLWZHIHFE-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.22
Rot. Bonds9

About N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17218473) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17218473
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCOCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(2)14-29-19-7-5-4-6-18(19)21(27)25-22(30)24-17-10-8-16(9-11-17)20(26)23-12-13-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyLBWNHDLWZHIHFE-UHFFFAOYSA-N
XLogP3.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194322
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17197135
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17230051
N-[4-(methylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28642656
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 28640124
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28587947
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17218473) is N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is COCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCC(C)C)cc1.
What is the InChIKey of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is LBWNHDLWZHIHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)14-29-19-7-5-4-6-18(19)21(27)25-22(30)24-17-10-8-16(9-11-17)20(26)23-12-13-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).