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

C23H29N3O4S — CID 17194332

IUPAC4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-29-13-14-30-20-11-5-17(6-12-20)22(28)26-23(31)25-19-9-7-18(8-10-19)24-21(27)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeyDBBXLZLKLFIDGY-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.21
Rot. Bonds10

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

4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17194332) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17194332
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-4-29-13-14-30-20-11-5-17(6-12-20)22(28)26-23(31)25-19-9-7-18(8-10-19)24-21(27)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeyDBBXLZLKLFIDGY-UHFFFAOYSA-N
XLogP4.21
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.21
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-[[4-(3-methylbutanoylamino)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-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17112872
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (CID 17194332) is 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is DBBXLZLKLFIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-29-13-14-30-20-11-5-17(6-12-20)22(28)26-23(31)25-19-9-7-18(8-10-19)24-21(27)15-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 443.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17194332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).