N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C26H27N3O3S — CID 46761517

IUPACN-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)ccc1C
InChIInChI=1S/C26H27N3O3S/c1-3-24(30)28-22-17-20(14-13-18(22)2)27-26(33)29-25(31)21-11-7-8-12-23(21)32-16-15-19-9-5-4-6-10-19/h4-14,17H,3,15-16H2,1-2H3,(H,28,30)(H2,27,29,31,33)
InChIKeyYFYXYMQDFGAKFJ-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.09
Rot. Bonds8

About N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 46761517) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID46761517
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCCC(=O)Nc1cc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)ccc1C
InChIInChI=1S/C26H27N3O3S/c1-3-24(30)28-22-17-20(14-13-18(22)2)27-26(33)29-25(31)21-11-7-8-12-23(21)32-16-15-19-9-5-4-6-10-19/h4-14,17H,3,15-16H2,1-2H3,(H,28,30)(H2,27,29,31,33)
InChIKeyYFYXYMQDFGAKFJ-UHFFFAOYSA-N
XLogP5.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetamido-4-methylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 54777282
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
N-(2,5-dimethylphenyl)-2-(2-phenylethoxy)benzamide
CID 19628089
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46762226
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 46761517) is N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CCC(=O)Nc1cc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)ccc1C.
What is the InChIKey of N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is YFYXYMQDFGAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-24(30)28-22-17-20(14-13-18(22)2)27-26(33)29-25(31)21-11-7-8-12-23(21)32-16-15-19-9-5-4-6-10-19/h4-14,17H,3,15-16H2,1-2H3,(H,28,30)(H2,27,29,31,33).
What are the key properties of N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 461.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 46761517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).