2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide

C27H29N3O4S — CID 17186891

IUPAC2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-3-30(20-12-6-5-7-13-20)26(32)21-14-8-10-16-23(21)28-27(35)29-25(31)22-15-9-11-17-24(22)34-19-18-33-4-2/h5-17H,3-4,18-19H2,1-2H3,(H2,28,29,31,35)
InChIKeyOREQJMLZBIBVHJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.90
Rot. Bonds10

About 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide

2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (PubChem CID 17186891) 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-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
PubChem CID17186891
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(CC)c1ccccc1
InChIInChI=1S/C27H29N3O4S/c1-3-30(20-12-6-5-7-13-20)26(32)21-14-8-10-16-23(21)28-27(35)29-25(31)22-15-9-11-17-24(22)34-19-18-33-4-2/h5-17H,3-4,18-19H2,1-2H3,(H2,28,29,31,35)
InChIKeyOREQJMLZBIBVHJ-UHFFFAOYSA-N
XLogP4.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
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

2-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186895
2-(2-ethoxyethoxy)-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222190
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17186882
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
N-[(2-bromophenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123016
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
5-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17186889
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (CID 17186891) is 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N(CC)c1ccccc1.
What is the InChIKey of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The InChIKey is OREQJMLZBIBVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-3-30(20-12-6-5-7-13-20)26(32)21-14-8-10-16-23(21)28-27(35)29-25(31)22-15-9-11-17-24(22)34-19-18-33-4-2/h5-17H,3-4,18-19H2,1-2H3,(H2,28,29,31,35).
What are the key properties of 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17186891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).