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

C14H19FN2OS — CID 107115736

IUPAC2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2cccc(C(N)=S)c2F)CC1O
InChIInChI=1S/C14H19FN2OS/c1-9-5-6-17(8-12(9)18)7-10-3-2-4-11(13(10)15)14(16)19/h2-4,9,12,18H,5-8H2,1H3,(H2,16,19)
InChIKeyVJCXZJKFIQBUJY-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.66
Rot. Bonds3

About 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide

2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 107115736) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID107115736
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2cccc(C(N)=S)c2F)CC1O
InChIInChI=1S/C14H19FN2OS/c1-9-5-6-17(8-12(9)18)7-10-3-2-4-11(13(10)15)14(16)19/h2-4,9,12,18H,5-8H2,1H3,(H2,16,19)
InChIKeyVJCXZJKFIQBUJY-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'}

Analyze 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115581
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
1-[(2,3-difluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502450
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107116369
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
2-fluoro-3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarbothioamide
CID 107115542

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 107115736) is 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1CCN(Cc2cccc(C(N)=S)c2F)CC1O.
What is the InChIKey of 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is VJCXZJKFIQBUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-9-5-6-17(8-12(9)18)7-10-3-2-4-11(13(10)15)14(16)19/h2-4,9,12,18H,5-8H2,1H3,(H2,16,19).
What are the key properties of 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
2-fluoro-3-[(3-hydroxy-4-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 2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).