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

C15H21FN2OS — CID 62469516

IUPAC4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCCC2CCCO)c1
InChIInChI=1S/C15H21FN2OS/c16-14-6-5-11(15(17)20)9-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyMSQUASCZZFTQJT-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.20
Rot. Bonds6

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

4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 62469516) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
PubChem CID62469516
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCCC2CCCO)c1
InChIInChI=1S/C15H21FN2OS/c16-14-6-5-11(15(17)20)9-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20)
InChIKeyMSQUASCZZFTQJT-UHFFFAOYSA-N
XLogP2.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
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

3-chloro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666223
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 62468640
3-[1-[(2-amino-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 64769785
3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 113284506
3-[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 65321407
1-[4-hydroxy-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 62469020
1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-fluoro-3-[(2-propylpiperidin-1-yl)methyl]benzohydrazide
CID 107458723
3-[1-[(2-aminoquinolin-3-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478492
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide (CID 62469516) is 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccc(F)c(CN2CCCC2CCCO)c1.
What is the InChIKey of 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is MSQUASCZZFTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c16-14-6-5-11(15(17)20)9-12(14)10-18-7-1-3-13(18)4-2-8-19/h5-6,9,13,19H,1-4,7-8,10H2,(H2,17,20).
What are the key properties of 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide?
4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 62469516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).