4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

C14H19FN2OS — CID 114797722

IUPAC4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1CCC(CCO)C1
InChIInChI=1S/C14H19FN2OS/c15-12-1-2-13(14(16)19)11(7-12)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19)
InChIKeyWFQJCJFZHRXQEK-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.66
Rot. Bonds5

About 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 114797722) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID114797722
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)cc1CN1CCC(CCO)C1
InChIInChI=1S/C14H19FN2OS/c15-12-1-2-13(14(16)19)11(7-12)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19)
InChIKeyWFQJCJFZHRXQEK-UHFFFAOYSA-N
XLogP1.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-carbamothioyl-5-fluorophenyl)methyl]piperidine-3-carboxamide
CID 64763390
3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797728
2-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648409
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
(E)-3-[5-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 114799693
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-fluorobenzenecarbothioamide
CID 65320854
2-[1-[(6-fluoroquinolin-8-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648296
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64764669
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797152
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 114797722) is 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccc(F)cc1CN1CCC(CCO)C1.
What is the InChIKey of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is WFQJCJFZHRXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-12-1-2-13(14(16)19)11(7-12)9-17-5-3-10(8-17)4-6-18/h1-2,7,10,18H,3-6,8-9H2,(H2,16,19).
What are the key properties of 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 114797722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).