1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide

C14H17BrN2OS — CID 104851586

IUPAC1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1cc(Br)cc(C(=O)N2CCC(C(N)=S)CC2)c1
InChIInChI=1S/C14H17BrN2OS/c1-9-6-11(8-12(15)7-9)14(18)17-4-2-10(3-5-17)13(16)19/h6-8,10H,2-5H2,1H3,(H2,16,19)
InChIKeyTZAKJNMZLXGMLJ-UHFFFAOYSA-N
MW341.27 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide

1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide (PubChem CID 104851586) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
PubChem CID104851586
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide
SMILESCc1cc(Br)cc(C(=O)N2CCC(C(N)=S)CC2)c1
InChIInChI=1S/C14H17BrN2OS/c1-9-6-11(8-12(15)7-9)14(18)17-4-2-10(3-5-17)13(16)19/h6-8,10H,2-5H2,1H3,(H2,16,19)
InChIKeyTZAKJNMZLXGMLJ-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

1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxamide
CID 104851796
methyl 1-(3-bromo-5-methylbenzoyl)pyrrolidine-3-carboxylate
CID 104852881
(3-bromo-5-methylphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 113460719
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
1-(3-fluoro-5-methylbenzoyl)piperidine-4-carboxamide
CID 119138735
1-(2-chloro-4-methylbenzoyl)piperidine-4-carbothioamide
CID 106861309
methyl (3S)-1-(3-bromo-5-methylbenzoyl)piperidine-3-carboxylate
CID 104853374
(3-bromo-5-methylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 104852751
1-(2,5-dibromothiophene-3-carbonyl)piperidine-4-carbothioamide
CID 114021251
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3,5-dibromophenyl)-(4-propylpiperidin-1-yl)methanone
CID 107980414
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022814

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide?
The IUPAC name of 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide (CID 104851586) is 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide.
What is the SMILES notation for 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide?
The canonical SMILES for 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide is Cc1cc(Br)cc(C(=O)N2CCC(C(N)=S)CC2)c1.
What is the InChIKey of 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide?
The InChIKey is TZAKJNMZLXGMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9-6-11(8-12(15)7-9)14(18)17-4-2-10(3-5-17)13(16)19/h6-8,10H,2-5H2,1H3,(H2,16,19).
What are the key properties of 1-(3-bromo-5-methylbenzoyl)piperidine-4-carbothioamide?
1-(3-bromo-5-methylbenzoyl)piperidine-4-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-5-methylbenzoyl)piperidine-4-carbothioamide is sourced from PubChem (CID 104851586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).