2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide

C16H23FN2S — CID 107879532

IUPAC2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CC(C)C(C)N(Cc2ccc(F)c(C(N)=S)c2)C1
InChIInChI=1S/C16H23FN2S/c1-10-6-11(2)12(3)19(8-10)9-13-4-5-15(17)14(7-13)16(18)20/h4-5,7,10-12H,6,8-9H2,1-3H3,(H2,18,20)
InChIKeyVPLFNIROBDPSIN-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.33
Rot. Bonds3

About 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 107879532) has the molecular formula C16H23FN2S and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
PubChem CID107879532
Molecular FormulaC16H23FN2S
Molecular Weight294.44 g/mol
Exact Mass294.16
IUPAC Name2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
SMILESCC1CC(C)C(C)N(Cc2ccc(F)c(C(N)=S)c2)C1
InChIInChI=1S/C16H23FN2S/c1-10-6-11(2)12(3)19(8-10)9-13-4-5-15(17)14(7-13)16(18)20/h4-5,7,10-12H,6,8-9H2,1-3H3,(H2,18,20)
InChIKeyVPLFNIROBDPSIN-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 114596190
5-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879469
5-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107879237
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
[3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 114592305
2-methoxy-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]aniline
CID 114592263
2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593328
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 114593539
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide (CID 107879532) is 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide is CC1CC(C)C(C)N(Cc2ccc(F)c(C(N)=S)c2)C1.
What is the InChIKey of 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is VPLFNIROBDPSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2S/c1-10-6-11(2)12(3)19(8-10)9-13-4-5-15(17)14(7-13)16(18)20/h4-5,7,10-12H,6,8-9H2,1-3H3,(H2,18,20).
What are the key properties of 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 294.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).