1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide

C14H16F2N2OS — CID 82815172

IUPAC1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1ccc(F)c(C(=O)N2CCC(C(N)=S)CC2)c1F
InChIInChI=1S/C14H16F2N2OS/c1-8-2-3-10(15)11(12(8)16)14(19)18-6-4-9(5-7-18)13(17)20/h2-3,9H,4-7H2,1H3,(H2,17,20)
InChIKeyPGUFBQLVPOUSPZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.41
Rot. Bonds2

About 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide

1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide (PubChem CID 82815172) has the molecular formula C14H16F2N2OS and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
PubChem CID82815172
Molecular FormulaC14H16F2N2OS
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1ccc(F)c(C(=O)N2CCC(C(N)=S)CC2)c1F
InChIInChI=1S/C14H16F2N2OS/c1-8-2-3-10(15)11(12(8)16)14(19)18-6-4-9(5-7-18)13(17)20/h2-3,9H,4-7H2,1H3,(H2,17,20)
InChIKeyPGUFBQLVPOUSPZ-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.41
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-(2-fluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 81477321
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 91722248
(2,6-difluoro-3-methylphenyl)-piperazin-1-ylmethanone
CID 82814419
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 56875020
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815485
1-(2-fluoro-4-methoxybenzoyl)piperidine-4-carbothioamide
CID 102883173
(2,6-difluoro-3-methylphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 82816025
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide?
The IUPAC name of 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide (CID 82815172) is 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide?
The canonical SMILES for 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide is Cc1ccc(F)c(C(=O)N2CCC(C(N)=S)CC2)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide?
The InChIKey is PGUFBQLVPOUSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2OS/c1-8-2-3-10(15)11(12(8)16)14(19)18-6-4-9(5-7-18)13(17)20/h2-3,9H,4-7H2,1H3,(H2,17,20).
What are the key properties of 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide?
1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide has a molecular weight of 298.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide is sourced from PubChem (CID 82815172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).