[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium

C22H36N3OS+ — CID 90948874

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium
SMILESCN[N+](C=S)(CC(=O)N(c1ccccc1)C1CCCCC1)C(C)C(C)(C)C
InChIInChI=1S/C22H36N3OS/c1-18(22(2,3)4)25(17-27,23-5)16-21(26)24(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6,8-9,12-13,17-18,20,23H,7,10-11,14-16H2,1-5H3/q+1
InChIKeyWRTCDNYQMZWXBM-UHFFFAOYSA-N
MW390.62 g/mol
LogP4.70
Rot. Bonds7

About [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium

[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium (PubChem CID 90948874) has the molecular formula C22H36N3OS+ and a molecular weight of 390.62 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium
PubChem CID90948874
Molecular FormulaC22H36N3OS+
Molecular Weight390.62 g/mol
Exact Mass390.26
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium
SMILESCN[N+](C=S)(CC(=O)N(c1ccccc1)C1CCCCC1)C(C)C(C)(C)C
InChIInChI=1S/C22H36N3OS/c1-18(22(2,3)4)25(17-27,23-5)16-21(26)24(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6,8-9,12-13,17-18,20,23H,7,10-11,14-16H2,1-5H3/q+1
InChIKeyWRTCDNYQMZWXBM-UHFFFAOYSA-N
XLogP4.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium with MolForge

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Related Compounds

[2-(N-cyclohexylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772439
[2-(N-cyclohexylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050143
N-cyclohexyl-N-phenylcarbamoyl chloride
CID 18329458
N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-phenylacetamide
CID 98363739
(2R)-2-chloro-N-cyclohexyl-N-phenylpropanamide
CID 97357253
1-[1-[[2-(N-cyclohexylanilino)-2-oxoethyl]amino]ethyl]cyclopentane-1-carboxylic acid
CID 90738858
N-cyclohexyl-2-[[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-N-phenylacetamide
CID 22251074
N-cyclohexyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 6993214
N-cyclohexyl-2-[2-[2-(N-cyclohexylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
CID 102017753
3-(N-[(1R,5S)-9-cyclooctyl-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-3-oxopropanoic acid
CID 90268724
N-cyclohexyl-N-phenyl-2-piperidin-4-ylacetamide
CID 174812391
N-cyclohexyl-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-phenylacetamide
CID 7266331

Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium (CID 90948874) is [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium is CN[N+](C=S)(CC(=O)N(c1ccccc1)C1CCCCC1)C(C)C(C)(C)C.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium?
The InChIKey is WRTCDNYQMZWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N3OS/c1-18(22(2,3)4)25(17-27,23-5)16-21(26)24(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6,8-9,12-13,17-18,20,23H,7,10-11,14-16H2,1-5H3/q+1.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium?
[2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium has a molecular weight of 390.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl]-(3,3-dimethylbutan-2-yl)-methanethioyl-(methylamino)azanium is sourced from PubChem (CID 90948874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).