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

C25H25N3O4S — CID 17235202

IUPACN-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-31-15-16-32-22-13-11-19(12-14-22)24(30)28-25(33)27-21-10-6-9-20(17-21)26-23(29)18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyZFXUURLEGDNYCU-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.48
Rot. Bonds9

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

N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide (PubChem CID 17235202) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
PubChem CID17235202
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-31-15-16-32-22-13-11-19(12-14-22)24(30)28-25(33)27-21-10-6-9-20(17-21)26-23(29)18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,33)
InChIKeyZFXUURLEGDNYCU-UHFFFAOYSA-N
XLogP4.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.48
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

4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17232554
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 46762223
N-(4-benzamidophenyl)-4-(2-ethoxyethoxy)benzamide
CID 17235471

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide (CID 17235202) is N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
The InChIKey is ZFXUURLEGDNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-2-31-15-16-32-22-13-11-19(12-14-22)24(30)28-25(33)27-21-10-6-9-20(17-21)26-23(29)18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,33).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide?
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide has a molecular weight of 463.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17235202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).