3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide

C13H16FNOS — CID 107115985

IUPAC3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COC2CCCC2)c1F
InChIInChI=1S/C13H16FNOS/c14-12-9(4-3-7-11(12)13(15)17)8-16-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2,(H2,15,17)
InChIKeyZRNPOMSGWJUKON-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.92
Rot. Bonds4

About 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide

3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide (PubChem CID 107115985) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
PubChem CID107115985
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COC2CCCC2)c1F
InChIInChI=1S/C13H16FNOS/c14-12-9(4-3-7-11(12)13(15)17)8-16-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2,(H2,15,17)
InChIKeyZRNPOMSGWJUKON-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.92
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-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
2-fluoro-3-(oxetan-3-yloxymethyl)benzenecarbothioamide
CID 107116175
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116003
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
2-(cycloheptyloxymethyl)-5-fluorobenzenecarbothioamide
CID 63290600
2-fluoro-N'-hydroxy-3-[(3-methoxycyclohexyl)oxymethyl]benzenecarboximidamide
CID 107117665
3-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118212
3-[(2-chlorophenyl)methoxymethyl]-2-fluorobenzenecarbothioamide
CID 107115991
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
3-[[bis(cyclopropylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115607
2-(cycloheptyloxymethyl)benzenecarboximidamide
CID 61070841
2-(cyclopentyloxymethyl)benzoic acid
CID 43473147

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide (CID 107115985) is 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(COC2CCCC2)c1F.
What is the InChIKey of 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide?
The InChIKey is ZRNPOMSGWJUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c14-12-9(4-3-7-11(12)13(15)17)8-16-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6,8H2,(H2,15,17).
What are the key properties of 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide?
3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide has a molecular weight of 253.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentyloxymethyl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).