2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide

C15H21FN2S — CID 114593344

IUPAC2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(C)C(C)N(c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C15H21FN2S/c1-9-7-10(2)11(3)18(8-9)13-6-4-5-12(16)14(13)15(17)19/h4-6,9-11H,7-8H2,1-3H3,(H2,17,19)
InChIKeyUGNIVPHAOWGUNS-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.33
Rot. Bonds2

About 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide

2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 114593344) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID114593344
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(C)C(C)N(c2cccc(F)c2C(N)=S)C1
InChIInChI=1S/C15H21FN2S/c1-9-7-10(2)11(3)18(8-9)13-6-4-5-12(16)14(13)15(17)19/h4-6,9-11H,7-8H2,1-3H3,(H2,17,19)
InChIKeyUGNIVPHAOWGUNS-UHFFFAOYSA-N
XLogP3.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
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

2-fluoro-6-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 79516134
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
2-(2,6-dimethylmorpholin-4-yl)-6-fluorobenzenecarbothioamide
CID 79513236
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluorobenzenecarbothioamide
CID 104958779
2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593328
2-methylsulfanyl-6-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114597259
1-(2-carbamothioyl-3-fluorophenyl)-6-methylpiperidine-3-carboxamide
CID 79513892
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluorobenzenecarbothioamide
CID 60790611
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-fluorobenzenecarbothioamide
CID 113335719
2-(2-ethylpyrrolidin-1-yl)-6-fluorobenzenecarbothioamide
CID 79513153
2-fluoro-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 54904939
(1S)-1-[2-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
CID 104939735

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide (CID 114593344) is 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide is CC1CC(C)C(C)N(c2cccc(F)c2C(N)=S)C1.
What is the InChIKey of 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is UGNIVPHAOWGUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-9-7-10(2)11(3)18(8-9)13-6-4-5-12(16)14(13)15(17)19/h4-6,9-11H,7-8H2,1-3H3,(H2,17,19).
What are the key properties of 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114593344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).