1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide

C15H19FN2OS — CID 107160927

IUPAC1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(C(=O)N2CCC(C)(C(N)=S)CC2)cc1F
InChIInChI=1S/C15H19FN2OS/c1-10-3-4-11(9-12(10)16)13(19)18-7-5-15(2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20)
InChIKeyFCEHVRNLUJYZET-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.66
Rot. Bonds2

About 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide

1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107160927) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107160927
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(C(=O)N2CCC(C)(C(N)=S)CC2)cc1F
InChIInChI=1S/C15H19FN2OS/c1-10-3-4-11(9-12(10)16)13(19)18-7-5-15(2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20)
InChIKeyFCEHVRNLUJYZET-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.66
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

1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
1-(2,3-dihydro-1H-indene-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107160873
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161128
1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-4-carbothioamide
CID 107160983
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
1-(3,4-dimethylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162321
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
[4-(aminomethyl)phenyl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119282079
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160973
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide (CID 107160927) is 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide is Cc1ccc(C(=O)N2CCC(C)(C(N)=S)CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is FCEHVRNLUJYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-10-3-4-11(9-12(10)16)13(19)18-7-5-15(2,6-8-18)14(17)20/h3-4,9H,5-8H2,1-2H3,(H2,17,20).
What are the key properties of 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 294.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107160927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).