2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide

C13H17FN2S — CID 79513153

IUPAC2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
SMILESCCC1CCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-2-9-5-4-8-16(9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17)
InChIKeyVTOIZOWFQWDIEZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.84
Rot. Bonds3

About 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide

2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide (PubChem CID 79513153) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
PubChem CID79513153
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
SMILESCCC1CCCN1c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H17FN2S/c1-2-9-5-4-8-16(9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17)
InChIKeyVTOIZOWFQWDIEZ-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.84
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

2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
1-(2-carbamothioyl-3-fluorophenyl)piperidine-2-carboxamide
CID 79513346
2-fluoro-6-(4-propylazepan-1-yl)benzenecarbothioamide
CID 79519405
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
2-bromo-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 114888006
2-chloro-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 104690008
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-fluoro-6-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzamide
CID 79523125
1-[2-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469359
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide (CID 79513153) is 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide is CCC1CCCN1c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide?
The InChIKey is VTOIZOWFQWDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-2-9-5-4-8-16(9)11-7-3-6-10(14)12(11)13(15)17/h3,6-7,9H,2,4-5,8H2,1H3,(H2,15,17).
What are the key properties of 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide?
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).