3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide

C13H18FNO2S — CID 107116184

IUPAC3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
SMILESCCOCC(C)OCc1cccc(C(N)=S)c1F
InChIInChI=1S/C13H18FNO2S/c1-3-16-7-9(2)17-8-10-5-4-6-11(12(10)14)13(15)18/h4-6,9H,3,7-8H2,1-2H3,(H2,15,18)
InChIKeyKVJBIWRVEOORQS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds7

About 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide

3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide (PubChem CID 107116184) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
PubChem CID107116184
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
SMILESCCOCC(C)OCc1cccc(C(N)=S)c1F
InChIInChI=1S/C13H18FNO2S/c1-3-16-7-9(2)17-8-10-5-4-6-11(12(10)14)13(15)18/h4-6,9H,3,7-8H2,1-2H3,(H2,15,18)
InChIKeyKVJBIWRVEOORQS-UHFFFAOYSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
[2-(1-ethoxypropan-2-yloxymethyl)phenyl]methanamine
CID 103487025
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
CID 107119679
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
CID 107115985
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
2-fluoro-N'-hydroxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzenecarboximidamide
CID 107117708
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
2-(1,1,1-trifluoropropan-2-yloxymethyl)benzenecarbothioamide
CID 66276332

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide (CID 107116184) is 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide is CCOCC(C)OCc1cccc(C(N)=S)c1F.
What is the InChIKey of 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide?
The InChIKey is KVJBIWRVEOORQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-16-7-9(2)17-8-10-5-4-6-11(12(10)14)13(15)18/h4-6,9H,3,7-8H2,1-2H3,(H2,15,18).
What are the key properties of 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide?
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide has a molecular weight of 271.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).