1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile

C15H17BrN2OS — CID 81110700

IUPAC1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2cc(C)ccc2Br)CC1
InChIInChI=1S/C15H17BrN2OS/c1-11-3-4-13(16)12(9-11)14(19)18-7-5-15(10-17,20-2)6-8-18/h3-4,9H,5-8H2,1-2H3
InChIKeyDGCJYNPWGSKYLX-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.62
Rot. Bonds2

About 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile

1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 81110700) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID81110700
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(C(=O)c2cc(C)ccc2Br)CC1
InChIInChI=1S/C15H17BrN2OS/c1-11-3-4-13(16)12(9-11)14(19)18-7-5-15(10-17,20-2)6-8-18/h3-4,9H,5-8H2,1-2H3
InChIKeyDGCJYNPWGSKYLX-UHFFFAOYSA-N
XLogP3.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107671436
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
1-(2-fluoro-4-hydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 107675917
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
1-(5-bromothiophene-3-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 114021231
1-(5-chlorofuran-2-carbonyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 106684845
1-(2-bromo-5-methylbenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 81110769
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144
1-(2-bromo-5-methylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 81110258
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile (CID 81110700) is 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile is CSC1(C#N)CCN(C(=O)c2cc(C)ccc2Br)CC1.
What is the InChIKey of 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is DGCJYNPWGSKYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-11-3-4-13(16)12(9-11)14(19)18-7-5-15(10-17,20-2)6-8-18/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile?
1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 353.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 81110700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).