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

C14H19FN2S — CID 24701063

IUPAC4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C14H19FN2S/c1-10-4-6-17(7-5-10)9-12-8-11(14(16)18)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,18)
InChIKeyZTXIXBQGMUQTFG-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.69
Rot. Bonds3

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

4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 24701063) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID24701063
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CCN(Cc2cc(C(N)=S)ccc2F)CC1
InChIInChI=1S/C14H19FN2S/c1-10-4-6-17(7-5-10)9-12-8-11(14(16)18)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,18)
InChIKeyZTXIXBQGMUQTFG-UHFFFAOYSA-N
XLogP2.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-fluoro-3-[(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

4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 29274230
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide
CID 29296572
4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
CID 43096906
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 24701063) is 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1CCN(Cc2cc(C(N)=S)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is ZTXIXBQGMUQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-10-4-6-17(7-5-10)9-12-8-11(14(16)18)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,18).
What are the key properties of 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide?
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 266.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 24701063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).