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

C20H23N3O3S — CID 46760852

IUPAC4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-18(24)21-16-7-6-8-17(13(16)3)22-20(27)23-19(25)14-9-11-15(12-10-14)26-5-2/h6-12H,4-5H2,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyPTRSLCHFQUMBSY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.87
Rot. Bonds6

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

4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760852) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760852
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1
InChIInChI=1S/C20H23N3O3S/c1-4-18(24)21-16-7-6-8-17(13(16)3)22-20(27)23-19(25)14-9-11-15(12-10-14)26-5-2/h6-12H,4-5H2,1-3H3,(H,21,24)(H2,22,23,25,27)
InChIKeyPTRSLCHFQUMBSY-UHFFFAOYSA-N
XLogP3.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.87
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-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[3-(acetylcarbamothioylamino)-2-methylphenyl]propanamide
CID 46760838
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400
2-methyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760826
N-[(2,6-dichlorophenyl)carbamothioyl]-4-ethoxybenzamide
CID 54785843

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760852) is 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1.
What is the InChIKey of 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is PTRSLCHFQUMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-18(24)21-16-7-6-8-17(13(16)3)22-20(27)23-19(25)14-9-11-15(12-10-14)26-5-2/h6-12H,4-5H2,1-3H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).