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

C24H31N3O3S — CID 46760855

IUPAC4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1
InChIInChI=1S/C24H31N3O3S/c1-4-6-7-8-16-30-19-14-12-18(13-15-19)23(29)27-24(31)26-21-11-9-10-20(17(21)3)25-22(28)5-2/h9-15H,4-8,16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyJJOOWKVKTGRZIT-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.43
Rot. Bonds10

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

4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46760855) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46760855
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1
InChIInChI=1S/C24H31N3O3S/c1-4-6-7-8-16-30-19-14-12-18(13-15-19)23(29)27-24(31)26-21-11-9-10-20(17(21)3)25-22(28)5-2/h9-15H,4-8,16H2,1-3H3,(H,25,28)(H2,26,27,29,31)
InChIKeyJJOOWKVKTGRZIT-UHFFFAOYSA-N
XLogP5.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenoxyethoxy)benzamide
CID 46760871
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 46760876
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
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-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46760855) is 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2C)cc1.
What is the InChIKey of 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is JJOOWKVKTGRZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-6-7-8-16-30-19-14-12-18(13-15-19)23(29)27-24(31)26-21-11-9-10-20(17(21)3)25-22(28)5-2/h9-15H,4-8,16H2,1-3H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).