4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide

C13H16FNOS — CID 66322191

IUPAC4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2CCCC2)c(F)c1
InChIInChI=1S/C13H16FNOS/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,15,17)
InChIKeyOEWVPHPPFZUAER-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.03
Rot. Bonds4

About 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide

4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide (PubChem CID 66322191) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
PubChem CID66322191
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2CCCC2)c(F)c1
InChIInChI=1S/C13H16FNOS/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,15,17)
InChIKeyOEWVPHPPFZUAER-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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-(cyclopropylmethoxy)-3-fluorobenzenecarbothioamide
CID 43658073
4-(cyclopentylmethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77124857
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
CID 66321774
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
CID 107912273
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
2-(cyclohexylmethoxy)pyridine-4-carbothioamide
CID 62384097
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
(1S)-1-[4-(cyclopentylmethoxy)-3-fluorophenyl]ethanamine
CID 79034595
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide (CID 66322191) is 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(OCC2CCCC2)c(F)c1.
What is the InChIKey of 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is OEWVPHPPFZUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H2,15,17).
What are the key properties of 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide?
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 253.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 66322191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).