3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide

C16H22FNOS — CID 107116172

IUPAC3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(OCc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H22FNOS/c1-16(2)8-6-12(7-9-16)19-10-11-4-3-5-13(14(11)17)15(18)20/h3-5,12H,6-10H2,1-2H3,(H2,18,20)
InChIKeyFJKHMAAEFIQZOA-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.95
Rot. Bonds4

About 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide

3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116172) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
PubChem CID107116172
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
SMILESCC1(C)CCC(OCc2cccc(C(N)=S)c2F)CC1
InChIInChI=1S/C16H22FNOS/c1-16(2)8-6-12(7-9-16)19-10-11-4-3-5-13(14(11)17)15(18)20/h3-5,12H,6-10H2,1-2H3,(H2,18,20)
InChIKeyFJKHMAAEFIQZOA-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

[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
[3-(Cyclohexyloxymethyl)-4-fluorophenyl]methanamine
CID 20115129
[4-Fluoro-3-(1-phenylethoxymethyl)phenyl]methanamine
CID 20116776
[4-Fluoro-3-(phenylmethoxymethyl)phenyl]methanamine
CID 20117111
[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
4-Fluoro-3-(phenylmethoxymethyl)benzenecarbothioamide
CID 24691917
4-(Cyclopentyloxymethyl)-3-fluorobenzenecarbothioamide
CID 24692482
4-Fluoro-3-(2-methylpropoxymethyl)benzenecarbothioamide
CID 24692627

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide (CID 107116172) is 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is CC1(C)CCC(OCc2cccc(C(N)=S)c2F)CC1.
What is the InChIKey of 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
The InChIKey is FJKHMAAEFIQZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-16(2)8-6-12(7-9-16)19-10-11-4-3-5-13(14(11)17)15(18)20/h3-5,12H,6-10H2,1-2H3,(H2,18,20).
What are the key properties of 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide?
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).