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

C26H27N3O4S — CID 46760871

IUPACN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1C
InChIInChI=1S/C26H27N3O4S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(34)29-25(31)19-12-14-21(15-13-19)33-17-16-32-20-8-5-4-6-9-20/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyXDYRGIJLZPSPOF-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.93
Rot. Bonds9

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

N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (PubChem CID 46760871) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
PubChem CID46760871
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1C
InChIInChI=1S/C26H27N3O4S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(34)29-25(31)19-12-14-21(15-13-19)33-17-16-32-20-8-5-4-6-9-20/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyXDYRGIJLZPSPOF-UHFFFAOYSA-N
XLogP4.93
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.93
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-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
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
N-[(2-methoxyphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953061
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide (CID 46760871) is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCOc3ccccc3)cc2)c1C.
What is the InChIKey of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
The InChIKey is XDYRGIJLZPSPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(34)29-25(31)19-12-14-21(15-13-19)33-17-16-32-20-8-5-4-6-9-20/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide?
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 46760871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).