1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide

C14H16BrFN2OS — CID 107160973

IUPAC1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFN2OS/c1-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,17,20)
InChIKeyQXYIUOPFSKQVIL-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.12
Rot. Bonds2

About 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide

1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107160973) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107160973
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC Name1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCC1(C(N)=S)CCN(C(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFN2OS/c1-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,17,20)
InChIKeyQXYIUOPFSKQVIL-UHFFFAOYSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.12
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-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
1-(4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161015
1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107982295
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939042
1-(2-bromo-4-methylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162495
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 169494840
4-carbamothioyl-N-(4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 107161223

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide (CID 107160973) is 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide is CC1(C(N)=S)CCN(C(=O)c2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is QXYIUOPFSKQVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c1-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(16)8-11(10)15/h2-3,8H,4-7H2,1H3,(H2,17,20).
What are the key properties of 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide?
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 359.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107160973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).