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

C21H22BrN3O2S — CID 54791483

IUPAC3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C21H22BrN3O2S/c1-14-9-11-25(12-10-14)20(27)15-5-7-18(8-6-15)23-21(28)24-19(26)16-3-2-4-17(22)13-16/h2-8,13-14H,9-12H2,1H3,(H2,23,24,26,28)
InChIKeyIZDVDIOQXLKAMA-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.45
Rot. Bonds3

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

3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 54791483) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID54791483
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C21H22BrN3O2S/c1-14-9-11-25(12-10-14)20(27)15-5-7-18(8-6-15)23-21(28)24-19(26)16-3-2-4-17(22)13-16/h2-8,13-14H,9-12H2,1H3,(H2,23,24,26,28)
InChIKeyIZDVDIOQXLKAMA-UHFFFAOYSA-N
XLogP4.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.45
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

3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
3-ethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179847
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
methyl 3-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 28637844
3-bromo-4-(2-methoxyethoxy)-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179864
3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 28637846
3,4,5-trimethoxy-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179785
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
2-(3-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54840399

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 54791483) is 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CC1CCN(C(=O)c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IZDVDIOQXLKAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-14-9-11-25(12-10-14)20(27)15-5-7-18(8-6-15)23-21(28)24-19(26)16-3-2-4-17(22)13-16/h2-8,13-14H,9-12H2,1H3,(H2,23,24,26,28).
What are the key properties of 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 460.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).