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

C20H20BrN3O2S — CID 4932847

IUPAC3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-13-8-9-14(12-16(13)21)18(25)23-20(27)22-17-7-3-2-6-15(17)19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,22,23,25,27)
InChIKeyCCPKQNPCNXOZLL-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.12
Rot. Bonds3

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

3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4932847) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4932847
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-13-8-9-14(12-16(13)21)18(25)23-20(27)22-17-7-3-2-6-15(17)19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,22,23,25,27)
InChIKeyCCPKQNPCNXOZLL-UHFFFAOYSA-N
XLogP4.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.12
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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4932847) is 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is CCPKQNPCNXOZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-13-8-9-14(12-16(13)21)18(25)23-20(27)22-17-7-3-2-6-15(17)19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11H2,1H3,(H2,22,23,25,27).
What are the key properties of 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 446.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4932847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).