4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C27H29N3O4S — CID 17223231

IUPAC4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-2-33-17-18-34-24-14-12-21(13-15-24)26(32)30-27(35)29-23-10-6-9-22(19-23)28-25(31)16-11-20-7-4-3-5-8-20/h3-10,12-15,19H,2,11,16-18H2,1H3,(H,28,31)(H2,29,30,32,35)
InChIKeyYJKBYBQDBLESMB-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.80
Rot. Bonds11

About 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17223231) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17223231
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-2-33-17-18-34-24-14-12-21(13-15-24)26(32)30-27(35)29-23-10-6-9-22(19-23)28-25(31)16-11-20-7-4-3-5-8-20/h3-10,12-15,19H,2,11,16-18H2,1H3,(H,28,31)(H2,29,30,32,35)
InChIKeyYJKBYBQDBLESMB-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
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'}

Analyze 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
N-[3-(3-phenylpropanoylamino)phenyl]-4-propoxybenzamide
CID 17222902
N-ethyl-3-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17230963
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17223231) is 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CCc3ccccc3)c2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is YJKBYBQDBLESMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-33-17-18-34-24-14-12-21(13-15-24)26(32)30-27(35)29-23-10-6-9-22(19-23)28-25(31)16-11-20-7-4-3-5-8-20/h3-10,12-15,19H,2,11,16-18H2,1H3,(H,28,31)(H2,29,30,32,35).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17223231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).