2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide

C23H28N4O5S — CID 17123195

IUPAC2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C23H28N4O5S/c1-4-31-13-14-32-19-8-6-5-7-18(19)22(30)25-23(33)27-26-21(29)16-9-11-17(12-10-16)24-20(28)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H,26,29)(H2,25,27,30,33)
InChIKeyZAVFNFOMJWLUGC-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.65
Rot. Bonds9

About 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 17123195) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
PubChem CID17123195
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C23H28N4O5S/c1-4-31-13-14-32-19-8-6-5-7-18(19)22(30)25-23(33)27-26-21(29)16-9-11-17(12-10-16)24-20(28)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H,26,29)(H2,25,27,30,33)
InChIKeyZAVFNFOMJWLUGC-UHFFFAOYSA-N
XLogP2.65
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204
2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4954512
2-(2-phenoxyethoxy)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4954751
N-[4-[[[2-(2-ethoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 17122839
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 17122993
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide (CID 17123195) is 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is ZAVFNFOMJWLUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-4-31-13-14-32-19-8-6-5-7-18(19)22(30)25-23(33)27-26-21(29)16-9-11-17(12-10-16)24-20(28)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H,26,29)(H2,25,27,30,33).
What are the key properties of 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 472.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17123195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).