3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

C20H21BrN4O2S — CID 54791629

IUPAC3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-24-9-11-25(12-10-24)19(27)16-7-2-3-8-17(16)22-20(28)23-18(26)14-5-4-6-15(21)13-14/h2-8,13H,9-12H2,1H3,(H2,22,23,26,28)
InChIKeyADFUMCRFHRNGGZ-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.96
Rot. Bonds3

About 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 54791629) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID54791629
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-24-9-11-25(12-10-24)19(27)16-7-2-3-8-17(16)22-20(28)23-18(26)14-5-4-6-15(21)13-14/h2-8,13H,9-12H2,1H3,(H2,22,23,26,28)
InChIKeyADFUMCRFHRNGGZ-UHFFFAOYSA-N
XLogP2.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
CID 47047817
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808
N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4948227
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
3-bromo-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1018499
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 54791629) is 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is CN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ADFUMCRFHRNGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-24-9-11-25(12-10-24)19(27)16-7-2-3-8-17(16)22-20(28)23-18(26)14-5-4-6-15(21)13-14/h2-8,13H,9-12H2,1H3,(H2,22,23,26,28).
What are the key properties of 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 461.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).