1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

C14H16Br2N2OS2 — CID 107939042

IUPAC1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H16Br2N2OS2/c1-21-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H2,17,20)
InChIKeyTXGOGZLWURVMCO-UHFFFAOYSA-N
MW452.24 g/mol
LogP3.84
Rot. Bonds3

About 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide

1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 107939042) has the molecular formula C14H16Br2N2OS2 and a molecular weight of 452.24 g/mol. Its IUPAC name is 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID107939042
Molecular FormulaC14H16Br2N2OS2
Molecular Weight452.24 g/mol
Exact Mass449.91
IUPAC Name1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(C(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C14H16Br2N2OS2/c1-21-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H2,17,20)
InChIKeyTXGOGZLWURVMCO-UHFFFAOYSA-N
XLogP3.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-methylbenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 106861314
1-(2,3-dihydroxybenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 114343646
1-(3-bromo-5-chlorobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 107939043
1-(2-bromo-4-fluorobenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160973
4-(2,4-dibromobenzoyl)piperazine-1-sulfonamide
CID 103882891
methyl 4-(2,4-dibromobenzoyl)piperazine-1-carboxylate
CID 103882580
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 169494840
1-(2,4-dibromobenzoyl)-N'-hydroxypiperidine-4-carboximidamide
CID 107940588
[4-(aminomethyl)piperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107939826
1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-methylsulfanylpiperidine-4-carbothioamide
CID 66129114
(2,4-dibromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 103883074

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide (CID 107939042) is 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(C(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is TXGOGZLWURVMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2OS2/c1-21-14(13(17)20)4-6-18(7-5-14)12(19)10-3-2-9(15)8-11(10)16/h2-3,8H,4-7H2,1H3,(H2,17,20).
What are the key properties of 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide?
1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 452.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromobenzoyl)-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 107939042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).