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

C26H27N3O4S — CID 17123042

IUPACN-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-2-32-16-17-33-23-15-9-7-13-21(23)25(31)29-26(34)28-22-14-8-6-12-20(22)24(30)27-18-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyLWHPEFLWJLKQAO-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.16
Rot. Bonds10

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

N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17123042) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17123042
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C26H27N3O4S/c1-2-32-16-17-33-23-15-9-7-13-21(23)25(31)29-26(34)28-22-14-8-6-12-20(22)24(30)27-18-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,34)
InChIKeyLWHPEFLWJLKQAO-UHFFFAOYSA-N
XLogP4.16
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.16
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

2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17186891
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]-N-propylbenzamide
CID 19628513
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972
4-[[[2-(2-ethoxyethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165428
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17123042) is N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is LWHPEFLWJLKQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-2-32-16-17-33-23-15-9-7-13-21(23)25(31)29-26(34)28-22-14-8-6-12-20(22)24(30)27-18-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).