2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide

C16H22FNOS — CID 64744378

IUPAC2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
SMILESCC1CCC(OCc2ccc(F)cc2C(N)=S)CC1C
InChIInChI=1S/C16H22FNOS/c1-10-3-6-14(7-11(10)2)19-9-12-4-5-13(17)8-15(12)16(18)20/h4-5,8,10-11,14H,3,6-7,9H2,1-2H3,(H2,18,20)
InChIKeyTUHSFVBRUPSZGM-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.80
Rot. Bonds4

About 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide

2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide (PubChem CID 64744378) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
PubChem CID64744378
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
SMILESCC1CCC(OCc2ccc(F)cc2C(N)=S)CC1C
InChIInChI=1S/C16H22FNOS/c1-10-3-6-14(7-11(10)2)19-9-12-4-5-13(17)8-15(12)16(18)20/h4-5,8,10-11,14H,3,6-7,9H2,1-2H3,(H2,18,20)
InChIKeyTUHSFVBRUPSZGM-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide (CID 64744378) is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide is CC1CCC(OCc2ccc(F)cc2C(N)=S)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide?
The InChIKey is TUHSFVBRUPSZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-10-3-6-14(7-11(10)2)19-9-12-4-5-13(17)8-15(12)16(18)20/h4-5,8,10-11,14H,3,6-7,9H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide?
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide has a molecular weight of 295.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 64744378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).