2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide

C17H25NO2S — CID 43291208

IUPAC2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide
SMILESCC1CCC(OCCOc2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-2-6-15(7-3-13)19-10-11-20-16-8-4-14(5-9-16)12-17(18)21/h4-5,8-9,13,15H,2-3,6-7,10-12H2,1H3,(H2,18,21)
InChIKeyNXCFKYFXUILGGT-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide

2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide (PubChem CID 43291208) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide
PubChem CID43291208
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide
SMILESCC1CCC(OCCOc2ccc(CC(N)=S)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-2-6-15(7-3-13)19-10-11-20-16-8-4-14(5-9-16)12-17(18)21/h4-5,8-9,13,15H,2-3,6-7,10-12H2,1H3,(H2,18,21)
InChIKeyNXCFKYFXUILGGT-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
CID 43291210
N-methyl-1-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]methanamine
CID 62445094
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
4-[2-(4-methylcyclohexyl)oxyethoxy]benzohydrazide
CID 63575751
2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
CID 60926331
2-[4-[2-[cyclopentyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290625
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
2-[4-(2-pentan-2-yloxyethoxy)phenyl]ethanethioamide
CID 102981871
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
2-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290677
[4-(2-cycloheptyloxyethoxy)phenyl]methanamine
CID 61069915

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide (CID 43291208) is 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide is CC1CCC(OCCOc2ccc(CC(N)=S)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide?
The InChIKey is NXCFKYFXUILGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-2-6-15(7-3-13)19-10-11-20-16-8-4-14(5-9-16)12-17(18)21/h4-5,8-9,13,15H,2-3,6-7,10-12H2,1H3,(H2,18,21).
What are the key properties of 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide?
2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide has a molecular weight of 307.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylcyclohexyl)oxyethoxy]phenyl]ethanethioamide is sourced from PubChem (CID 43291208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).