N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide

C26H27N3O5S — CID 17219311

IUPACN-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C26H27N3O5S/c1-32-14-13-27-24(30)19-7-5-9-21(17-19)28-26(35)29-25(31)20-8-6-12-23(18-20)34-16-15-33-22-10-3-2-4-11-22/h2-12,17-18H,13-16H2,1H3,(H,27,30)(H2,28,29,31,35)
InChIKeyLPEFCHRJBRXLIH-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.65
Rot. Bonds11

About N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide

N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17219311) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17219311
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCOCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C26H27N3O5S/c1-32-14-13-27-24(30)19-7-5-9-21(17-19)28-26(35)29-25(31)20-8-6-12-23(18-20)34-16-15-33-22-10-3-2-4-11-22/h2-12,17-18H,13-16H2,1H3,(H,27,30)(H2,28,29,31,35)
InChIKeyLPEFCHRJBRXLIH-UHFFFAOYSA-N
XLogP3.65
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17219311) is N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide is COCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is LPEFCHRJBRXLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-32-14-13-27-24(30)19-7-5-9-21(17-19)28-26(35)29-25(31)20-8-6-12-23(18-20)34-16-15-33-22-10-3-2-4-11-22/h2-12,17-18H,13-16H2,1H3,(H,27,30)(H2,28,29,31,35).
What are the key properties of N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide?
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 493.59 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17219311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).