N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide

C22H27N3O4S — CID 3769873

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-7-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)15-12-18(28-5-2)14-19(13-15)29-6-3/h8-14H,4-7H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyIVXDDZBSQZKSLW-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.35
Rot. Bonds9

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide (PubChem CID 3769873) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
PubChem CID3769873
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-7-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)15-12-18(28-5-2)14-19(13-15)29-6-3/h8-14H,4-7H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyIVXDDZBSQZKSLW-UHFFFAOYSA-N
XLogP4.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide 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-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
N-[4-(butanoylamino)phenyl]-3-ethoxybenzamide
CID 876127
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide (CID 3769873) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(OCC)cc(OCC)c2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide?
The InChIKey is IVXDDZBSQZKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-7-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)15-12-18(28-5-2)14-19(13-15)29-6-3/h8-14H,4-7H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide has a molecular weight of 429.54 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide is sourced from PubChem (CID 3769873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).