2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide

C14H19FN2OS — CID 107879202

IUPAC2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCC(CO)C2)ccc1F
InChIInChI=1S/C14H19FN2OS/c15-13-4-3-10(6-12(13)14(16)19)7-17-5-1-2-11(8-17)9-18/h3-4,6,11,18H,1-2,5,7-9H2,(H2,16,19)
InChIKeyZCLOBNZIFGVOIJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.66
Rot. Bonds4

About 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide

2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (PubChem CID 107879202) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
PubChem CID107879202
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cc(CN2CCCC(CO)C2)ccc1F
InChIInChI=1S/C14H19FN2OS/c15-13-4-3-10(6-12(13)14(16)19)7-17-5-1-2-11(8-17)9-18/h3-4,6,11,18H,1-2,5,7-9H2,(H2,16,19)
InChIKeyZCLOBNZIFGVOIJ-UHFFFAOYSA-N
XLogP1.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
CID 107879410
[1-[[5-(aminomethyl)-2-fluorophenyl]methyl]piperidin-3-yl]methanol
CID 43590160
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide (CID 107879202) is 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cc(CN2CCCC(CO)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
The InChIKey is ZCLOBNZIFGVOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c15-13-4-3-10(6-12(13)14(16)19)7-17-5-1-2-11(8-17)9-18/h3-4,6,11,18H,1-2,5,7-9H2,(H2,16,19).
What are the key properties of 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide?
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 107879202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).