1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide

C13H13F3N2OS — CID 79749646

IUPAC1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C13H13F3N2OS/c14-9-4-3-8(10(15)11(9)16)13(19)18-5-1-2-7(6-18)12(17)20/h3-4,7H,1-2,5-6H2,(H2,17,20)
InChIKeyFMUJFVIMVBQRRT-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.24
Rot. Bonds2

About 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide

1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide (PubChem CID 79749646) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
PubChem CID79749646
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
SMILESNC(=S)C1CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C13H13F3N2OS/c14-9-4-3-8(10(15)11(9)16)13(19)18-5-1-2-7(6-18)12(17)20/h3-4,7H,1-2,5-6H2,(H2,17,20)
InChIKeyFMUJFVIMVBQRRT-UHFFFAOYSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748
cyclopentyl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797846
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
[4-(azepan-1-yl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110667097
N'-hydroxy-1-(2,3,4-trifluorobenzoyl)piperidine-4-carboximidamide
CID 79754702
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876
(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
1-(5-chloro-2-fluorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041378
1-(3-amino-2,6-difluorobenzoyl)piperidine-3-carboxamide
CID 79768262
1-(4-fluoro-2-iodobenzoyl)piperidine-3-carboxamide
CID 103617048

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide (CID 79749646) is 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide is NC(=S)C1CCCN(C(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide?
The InChIKey is FMUJFVIMVBQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-9-4-3-8(10(15)11(9)16)13(19)18-5-1-2-7(6-18)12(17)20/h3-4,7H,1-2,5-6H2,(H2,17,20).
What are the key properties of 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide?
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide has a molecular weight of 302.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide is sourced from PubChem (CID 79749646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).