N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide

C16H21NO2S — CID 150757406

IUPACN-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
SMILESCOc1ccc(CC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-9-7-12(8-10-14)11-15(20)17-16(18)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,17,18,20)
InChIKeyJXDDYHUEXHSFEE-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.26
Rot. Bonds4

About N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide

N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide (PubChem CID 150757406) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
PubChem CID150757406
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide
SMILESCOc1ccc(CC(=S)NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-19-14-9-7-12(8-10-14)11-15(20)17-16(18)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,17,18,20)
InChIKeyJXDDYHUEXHSFEE-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-methoxyphenyl)acetyl]cyclohexanecarbohydrazide
CID 965816
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
N-[(1E,3Z)-1,4-diamino-4-cycloheptylbuta-1,3-dienyl]-2-(4-methoxyphenyl)acetamide
CID 144928500
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
N-[1-(4-methoxyphenyl)propyl]cyclohexanecarboxamide
CID 18115473
acetylene;cyclohexanecarboxylic acid;1-ethyl-4-methoxybenzene;propane
CID 143474270
N-[4-(cycloheptylamino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112985000
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]cyclopropanecarboxamide
CID 9234745
N-[6-(cyclopentylamino)pyridazin-3-yl]-2-(4-methoxyphenyl)acetamide
CID 113038853
N-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]cyclohexanecarboxamide
CID 51094307

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide (CID 150757406) is N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide is COc1ccc(CC(=S)NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide?
The InChIKey is JXDDYHUEXHSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-19-14-9-7-12(8-10-14)11-15(20)17-16(18)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,17,18,20).
What are the key properties of N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide?
N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide has a molecular weight of 291.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethanethioyl]cyclohexanecarboxamide is sourced from PubChem (CID 150757406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).