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

C20H21BrN4O2S — CID 4943808

IUPAC2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-24-10-12-25(13-11-24)19(27)15-7-3-5-9-17(15)22-20(28)23-18(26)14-6-2-4-8-16(14)21/h2-9H,10-13H2,1H3,(H2,22,23,26,28)
InChIKeyRVHFJJJWLIYMFS-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.96
Rot. Bonds3

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

2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4943808) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4943808
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-24-10-12-25(13-11-24)19(27)15-7-3-5-9-17(15)22-20(28)23-18(26)14-6-2-4-8-16(14)21/h2-9H,10-13H2,1H3,(H2,22,23,26,28)
InChIKeyRVHFJJJWLIYMFS-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

N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4943816
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
(E)-3-(4-fluorophenyl)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234935
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934499
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4943808) is 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is CN1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RVHFJJJWLIYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-24-10-12-25(13-11-24)19(27)15-7-3-5-9-17(15)22-20(28)23-18(26)14-6-2-4-8-16(14)21/h2-9H,10-13H2,1H3,(H2,22,23,26,28).
What are the key properties of 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide?
2-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 2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4943808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).