3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide

C13H17FN2OS — CID 43657969

IUPAC3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(CO)C2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-11-6-10(13(15)18)3-4-12(11)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyMAXDGVBIYZJOGO-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.67
Rot. Bonds3

About 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide

3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (PubChem CID 43657969) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
PubChem CID43657969
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCC(CO)C2)c(F)c1
InChIInChI=1S/C13H17FN2OS/c14-11-6-10(13(15)18)3-4-12(11)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18)
InChIKeyMAXDGVBIYZJOGO-UHFFFAOYSA-N
XLogP1.67
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.67
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-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 113417510
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
3-bromo-4-(3-ethylpiperidin-1-yl)benzenecarbothioamide
CID 82805181
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
[1-[2-(aminomethyl)-3-fluorophenyl]piperidin-3-yl]methanol
CID 79516188
3-fluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 55076130
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide (CID 43657969) is 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCCC(CO)C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
The InChIKey is MAXDGVBIYZJOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-11-6-10(13(15)18)3-4-12(11)16-5-1-2-9(7-16)8-17/h3-4,6,9,17H,1-2,5,7-8H2,(H2,15,18).
What are the key properties of 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide?
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 43657969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).