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

C22H27N3O4S — CID 17194322

IUPAC2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(2)14-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)18-6-4-5-7-19(18)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyDFLPFORNYOXINH-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.82
Rot. Bonds9

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

2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17194322) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17194322
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(2)14-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)18-6-4-5-7-19(18)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyDFLPFORNYOXINH-UHFFFAOYSA-N
XLogP3.82
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 ≤ 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'}

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Related Compounds

N-[(4-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355891
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355897
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17218473

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide (CID 17194322) is 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CC(C)C)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is DFLPFORNYOXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)14-20(26)23-16-8-10-17(11-9-16)24-22(30)25-21(27)18-6-4-5-7-19(18)29-13-12-28-3/h4-11,15H,12-14H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide?
2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17194322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).