5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide

C16H22FNOS — CID 107879915

IUPAC5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCCC1CCCC(OCc2ccc(F)c(C(N)=S)c2)C1
InChIInChI=1S/C16H22FNOS/c1-2-11-4-3-5-13(8-11)19-10-12-6-7-15(17)14(9-12)16(18)20/h6-7,9,11,13H,2-5,8,10H2,1H3,(H2,18,20)
InChIKeyKTERYHMDXCRRHR-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.95
Rot. Bonds5

About 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide

5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879915) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
PubChem CID107879915
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCCC1CCCC(OCc2ccc(F)c(C(N)=S)c2)C1
InChIInChI=1S/C16H22FNOS/c1-2-11-4-3-5-13(8-11)19-10-12-6-7-15(17)14(9-12)16(18)20/h6-7,9,11,13H,2-5,8,10H2,1H3,(H2,18,20)
InChIKeyKTERYHMDXCRRHR-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Butan-2-yloxy-2-(4-fluorophenyl)-1-phenylethanamine
CID 70268686
Phenyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yloxy]methanamine
CID 163579366
[4-Fluoro-3-[(2-methylcyclohexyl)oxymethyl]phenyl]methanamine
CID 18071251
[4-Fluoro-3-(propan-2-yloxymethyl)phenyl]methanamine
CID 20112648
[4-Fluoro-3-(4-methylpentan-2-yloxymethyl)phenyl]methanamine
CID 20113878
[4-Fluoro-3-(2-methylpropoxymethyl)phenyl]methanamine
CID 20114348
[3-(Cyclohexyloxymethyl)-4-fluorophenyl]methanamine
CID 20115129
[4-Fluoro-3-(3-methylbutoxymethyl)phenyl]methanamine
CID 20115737
[4-Fluoro-3-(1-phenylethoxymethyl)phenyl]methanamine
CID 20116776
[4-Fluoro-3-[(4-methylcyclohexyl)oxymethyl]phenyl]methanamine
CID 20117408
3-Fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-Fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide
CID 24691356

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (CID 107879915) is 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is CCC1CCCC(OCc2ccc(F)c(C(N)=S)c2)C1.
What is the InChIKey of 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The InChIKey is KTERYHMDXCRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-2-11-4-3-5-13(8-11)19-10-12-6-7-15(17)14(9-12)16(18)20/h6-7,9,11,13H,2-5,8,10H2,1H3,(H2,18,20).
What are the key properties of 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).