1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide

C15H19BrN2OS — CID 107982295

IUPAC1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1Br
InChIInChI=1S/C15H19BrN2OS/c1-10-4-3-5-11(12(10)16)13(19)18-8-6-15(2,7-9-18)14(17)20/h3-5H,6-9H2,1-2H3,(H2,17,20)
InChIKeyMWIGBHAZWPRVCV-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.29
Rot. Bonds2

About 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide

1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide (PubChem CID 107982295) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
PubChem CID107982295
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
SMILESCc1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1Br
InChIInChI=1S/C15H19BrN2OS/c1-10-4-3-5-11(12(10)16)13(19)18-8-6-15(2,7-9-18)14(17)20/h3-5H,6-9H2,1-2H3,(H2,17,20)
InChIKeyMWIGBHAZWPRVCV-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.29
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-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
(2-bromo-3-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107982520
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
1-benzoyl-4-methylpiperidine-4-carbothioamide
CID 107160872
(2-bromo-3-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812606
1-(2-bromo-3-methylbenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107981448
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160973
(2-bromo-3-methylphenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 107984073
1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161004
(2-bromo-3-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 67326501

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide (CID 107982295) is 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide is Cc1cccc(C(=O)N2CCC(C)(C(N)=S)CC2)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
The InChIKey is MWIGBHAZWPRVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10-4-3-5-11(12(10)16)13(19)18-8-6-15(2,7-9-18)14(17)20/h3-5H,6-9H2,1-2H3,(H2,17,20).
What are the key properties of 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide?
1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide has a molecular weight of 355.30 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylbenzoyl)-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107982295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).