4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide

C14H19FN2OS — CID 114678673

IUPAC4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2cc(C(N)=S)ccc2F)CCC1O
InChIInChI=1S/C14H19FN2OS/c1-9-7-17(5-4-13(9)18)8-11-6-10(14(16)19)2-3-12(11)15/h2-3,6,9,13,18H,4-5,7-8H2,1H3,(H2,16,19)
InChIKeyRLAZDJJZAOVSHF-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.66
Rot. Bonds3

About 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide

4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 114678673) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID114678673
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CN(Cc2cc(C(N)=S)ccc2F)CCC1O
InChIInChI=1S/C14H19FN2OS/c1-9-7-17(5-4-13(9)18)8-11-6-10(14(16)19)2-3-12(11)15/h2-3,6,9,13,18H,4-5,7-8H2,1H3,(H2,16,19)
InChIKeyRLAZDJJZAOVSHF-UHFFFAOYSA-N
XLogP1.66
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
3-fluoro-4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
CID 114681500
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 114678673) is 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1CN(Cc2cc(C(N)=S)ccc2F)CCC1O.
What is the InChIKey of 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is RLAZDJJZAOVSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-9-7-17(5-4-13(9)18)8-11-6-10(14(16)19)2-3-12(11)15/h2-3,6,9,13,18H,4-5,7-8H2,1H3,(H2,16,19).
What are the key properties of 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 282.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 114678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).