1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide

C14H17BrN2OS — CID 81471858

IUPAC1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
SMILESCc1ccc(C(=O)N2CCCC(C(N)=S)C2)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-9-4-5-10(7-12(9)15)14(18)17-6-2-3-11(8-17)13(16)19/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,19)
InChIKeyIICICCCIZJJLDB-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide

1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide (PubChem CID 81471858) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
PubChem CID81471858
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide
SMILESCc1ccc(C(=O)N2CCCC(C(N)=S)C2)cc1Br
InChIInChI=1S/C14H17BrN2OS/c1-9-4-5-10(7-12(9)15)14(18)17-6-2-3-11(8-17)13(16)19/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,19)
InChIKeyIICICCCIZJJLDB-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 52.90
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

methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbonitrile
CID 81471933
(3-bromo-4-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 79458515
1-(3,4-dimethylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041489
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
1-(3-bromo-4-methylbenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 81476577
1-(4-bromo-3-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103854325
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
1-(4-bromo-3-chlorobenzoyl)piperidine-3-carboxamide
CID 80961813
1-(3-fluoro-4-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041999
1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide (CID 81471858) is 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide is Cc1ccc(C(=O)N2CCCC(C(N)=S)C2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide?
The InChIKey is IICICCCIZJJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9-4-5-10(7-12(9)15)14(18)17-6-2-3-11(8-17)13(16)19/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,19).
What are the key properties of 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide?
1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide has a molecular weight of 341.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylbenzoyl)piperidine-3-carbothioamide is sourced from PubChem (CID 81471858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).