3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

C14H19FN2OS — CID 114797728

IUPAC3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(CN2CCC(CCO)C2)c1
InChIInChI=1S/C14H19FN2OS/c15-13-6-11(5-12(7-13)14(16)19)9-17-3-1-10(8-17)2-4-18/h5-7,10,18H,1-4,8-9H2,(H2,16,19)
InChIKeyLTHAAVKLEUGHTI-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.66
Rot. Bonds5

About 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide

3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 114797728) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID114797728
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(F)cc(CN2CCC(CCO)C2)c1
InChIInChI=1S/C14H19FN2OS/c15-13-6-11(5-12(7-13)14(16)19)9-17-3-1-10(8-17)2-4-18/h5-7,10,18H,1-4,8-9H2,(H2,16,19)
InChIKeyLTHAAVKLEUGHTI-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

4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625806
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
3-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 114801981
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]ethanol
CID 115648053
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]pyridine-2-carboximidamide
CID 114797902
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
2-[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797239

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 114797728) is 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cc(F)cc(CN2CCC(CCO)C2)c1.
What is the InChIKey of 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is LTHAAVKLEUGHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-13-6-11(5-12(7-13)14(16)19)9-17-3-1-10(8-17)2-4-18/h5-7,10,18H,1-4,8-9H2,(H2,16,19).
What are the key properties of 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
3-fluoro-5-[[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 3-fluoro-5-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 114797728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).