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

C16H22FNOS — CID 107116003

IUPAC3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCCC1CCCCC1OCc1cccc(C(N)=S)c1F
InChIInChI=1S/C16H22FNOS/c1-2-11-6-3-4-9-14(11)19-10-12-7-5-8-13(15(12)17)16(18)20/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H2,18,20)
InChIKeyJMERTRHERQOSEZ-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.95
Rot. Bonds5

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

3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116003) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
PubChem CID107116003
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCCC1CCCCC1OCc1cccc(C(N)=S)c1F
InChIInChI=1S/C16H22FNOS/c1-2-11-6-3-4-9-14(11)19-10-12-7-5-8-13(15(12)17)16(18)20/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H2,18,20)
InChIKeyJMERTRHERQOSEZ-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'}

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Related Compounds

3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118117
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
CID 107115121
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175
2-fluoro-3-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 107118111
3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 102666512
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
4-[(2-ethylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
CID 63882514
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
5-fluoro-2-[(2-methylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 63293075
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (CID 107116003) is 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is CCC1CCCCC1OCc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The InChIKey is JMERTRHERQOSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-2-11-6-3-4-9-14(11)19-10-12-7-5-8-13(15(12)17)16(18)20/h5,7-8,11,14H,2-4,6,9-10H2,1H3,(H2,18,20).
What are the key properties of 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
3-[(2-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 3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).