2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

C27H29N3O4S — CID 17123040

IUPAC2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-2-33-18-19-34-24-15-9-7-13-22(24)26(32)30-27(35)29-23-14-8-6-12-21(23)25(31)28-17-16-20-10-4-3-5-11-20/h3-15H,2,16-19H2,1H3,(H,28,31)(H2,29,30,32,35)
InChIKeyIHLFTILMTYIZLT-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.20
Rot. Bonds11

About 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 17123040) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID17123040
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-2-33-18-19-34-24-15-9-7-13-22(24)26(32)30-27(35)29-23-14-8-6-12-21(23)25(31)28-17-16-20-10-4-3-5-11-20/h3-15H,2,16-19H2,1H3,(H,28,31)(H2,29,30,32,35)
InChIKeyIHLFTILMTYIZLT-UHFFFAOYSA-N
XLogP4.20
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.20
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-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-[2-(4-aminophenyl)ethyl]-2-(2-ethoxyethoxy)benzamide;hydrochloride
CID 119549073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 17123040) is 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is IHLFTILMTYIZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-33-18-19-34-24-15-9-7-13-22(24)26(32)30-27(35)29-23-14-8-6-12-21(23)25(31)28-17-16-20-10-4-3-5-11-20/h3-15H,2,16-19H2,1H3,(H,28,31)(H2,29,30,32,35).
What are the key properties of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 17123040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).