2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide

C15H21FN2S — CID 114593328

IUPAC2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(C)C(C)N(c2ccc(C(N)=S)c(F)c2)C1
InChIInChI=1S/C15H21FN2S/c1-9-6-10(2)11(3)18(8-9)12-4-5-13(15(17)19)14(16)7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,17,19)
InChIKeyTYNPPXJWNRXQQF-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.33
Rot. Bonds2

About 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide

2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 114593328) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
PubChem CID114593328
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
SMILESCC1CC(C)C(C)N(c2ccc(C(N)=S)c(F)c2)C1
InChIInChI=1S/C15H21FN2S/c1-9-6-10(2)11(3)18(8-9)12-4-5-13(15(17)19)14(16)7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,17,19)
InChIKeyTYNPPXJWNRXQQF-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-methyl-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 114593511
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
2-fluoro-6-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide
CID 114593344
2-bromo-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarboximidamide
CID 107279406
2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942
2-fluoro-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 115368336
2-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879532
2-(1-aminoethyl)-5-(2,3,5-trimethylpiperidin-1-yl)phenol
CID 114593654
1-[2-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanone
CID 114593629
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196005
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-fluorobenzenecarbothioamide
CID 115368282
4-[(2,4-dimethylcyclohexyl)amino]-2-fluorobenzenecarbothioamide
CID 115368368

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide (CID 114593328) is 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide is CC1CC(C)C(C)N(c2ccc(C(N)=S)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is TYNPPXJWNRXQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/c1-9-6-10(2)11(3)18(8-9)12-4-5-13(15(17)19)14(16)7-12/h4-5,7,9-11H,6,8H2,1-3H3,(H2,17,19).
What are the key properties of 2-fluoro-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide?
2-fluoro-4-(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-4-(2,3,5-trimethylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114593328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).