N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C22H27N3O4S — CID 17204777

IUPACN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)20(27)23-16-6-5-7-17(14-16)24-21(30)25-19(26)15-8-10-18(11-9-15)29-13-12-28-4/h5-11,14H,12-13H2,1-4H3,(H,23,27)(H2,24,25,26,30)
InChIKeyHXAMZCONCPMHMC-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.82
Rot. Bonds7

About N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17204777) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17204777
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)20(27)23-16-6-5-7-17(14-16)24-21(30)25-19(26)15-8-10-18(11-9-15)29-13-12-28-4/h5-11,14H,12-13H2,1-4H3,(H,23,27)(H2,24,25,26,30)
InChIKeyHXAMZCONCPMHMC-UHFFFAOYSA-N
XLogP3.82
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.82
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 N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)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-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17204752
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17194936
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177808
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17204777) is N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is HXAMZCONCPMHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)20(27)23-16-6-5-7-17(14-16)24-21(30)25-19(26)15-8-10-18(11-9-15)29-13-12-28-4/h5-11,14H,12-13H2,1-4H3,(H,23,27)(H2,24,25,26,30).
What are the key properties of N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17204777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).