[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

C24H28N2O3S — CID 9457485

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(/C(=N/c1ccccc1)SCC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C24H28N2O3S/c1-26(20-10-6-3-7-11-20)24(25-19-8-4-2-5-9-19)30-17-21(27)18-12-13-22-23(16-18)29-15-14-28-22/h2,4-5,8-9,12-13,16,20H,3,6-7,10-11,14-15,17H2,1H3/b25-24-
InChIKeyUZTIUOQHLGHJLI-IZHYLOQSSA-N
MW424.57 g/mol
LogP5.33
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (PubChem CID 9457485) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
PubChem CID9457485
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
SMILESCN(/C(=N/c1ccccc1)SCC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1
InChIInChI=1S/C24H28N2O3S/c1-26(20-10-6-3-7-11-20)24(25-19-8-4-2-5-9-19)30-17-21(27)18-12-13-22-23(16-18)29-15-14-28-22/h2,4-5,8-9,12-13,16,20H,3,6-7,10-11,14-15,17H2,1H3/b25-24-
InChIKeyUZTIUOQHLGHJLI-IZHYLOQSSA-N
XLogP5.33
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369
[2-(2-ethylanilino)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate
CID 9423664
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
2-(benzenesulfonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 975410
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate (CID 9457485) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is CN(/C(=N/c1ccccc1)SCC(=O)c1ccc2c(c1)OCCO2)C1CCCCC1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
The InChIKey is UZTIUOQHLGHJLI-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-26(20-10-6-3-7-11-20)24(25-19-8-4-2-5-9-19)30-17-21(27)18-12-13-22-23(16-18)29-15-14-28-22/h2,4-5,8-9,12-13,16,20H,3,6-7,10-11,14-15,17H2,1H3/b25-24-.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate has a molecular weight of 424.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] N-cyclohexyl-N-methyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 9457485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).