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

C14H19FN2OS — CID 55076130

IUPAC3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C14H19FN2OS/c15-12-9-10(14(16)19)5-6-13(12)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2,(H2,16,19)
InChIKeyFJMKWRHYKORSPU-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.20
Rot. Bonds5

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

3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide (PubChem CID 55076130) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
PubChem CID55076130
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C14H19FN2OS/c15-12-9-10(14(16)19)5-6-13(12)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2,(H2,16,19)
InChIKeyFJMKWRHYKORSPU-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 62469516
4-(2,3-dimethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 62123242
3-fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658248
3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 81293355
2-amino-3-fluoro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoic acid
CID 83205935
3-[1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-2-yl]propan-1-ol
CID 107259161
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666223
3-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 78940988
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide (CID 55076130) is 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCCC2CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide?
The InChIKey is FJMKWRHYKORSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-12-9-10(14(16)19)5-6-13(12)17-7-1-3-11(17)4-2-8-18/h5-6,9,11,18H,1-4,7-8H2,(H2,16,19).
What are the key properties of 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide?
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 55076130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).