[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

C14H19BrN3OS2+ — CID 9423448

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrN3OS2/c1-17-6-8-18(9-7-17)14(20)21-10-13(19)16-12-5-3-2-4-11(12)15/h2-5H,6-10H2,1H3,(H,16,19)/p+1
InChIKeyGWFYRLZIFAASON-UHFFFAOYSA-O
MW389.36 g/mol
LogP1.24
Rot. Bonds3

About [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate

[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 9423448) has the molecular formula C14H19BrN3OS2+ and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID9423448
Molecular FormulaC14H19BrN3OS2+
Molecular Weight389.36 g/mol
Exact Mass388.01
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)SCC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrN3OS2/c1-17-6-8-18(9-7-17)14(20)21-10-13(19)16-12-5-3-2-4-11(12)15/h2-5H,6-10H2,1H3,(H,16,19)/p+1
InChIKeyGWFYRLZIFAASON-UHFFFAOYSA-O
XLogP1.24
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423427
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606885
N'-(2-bromophenyl)-N-(2-methylphenyl)propanediamide
CID 108952966
[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 2414095
[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607052
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate (CID 9423448) is [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(C(=S)SCC(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is GWFYRLZIFAASON-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrN3OS2/c1-17-6-8-18(9-7-17)14(20)21-10-13(19)16-12-5-3-2-4-11(12)15/h2-5H,6-10H2,1H3,(H,16,19)/p+1.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate?
[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 389.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 9423448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).