3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide

C22H18BrN3O2S — CID 3371984

IUPAC3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C22H18BrN3O2S/c1-14-11-12-15(13-18(14)23)20(27)26-22(29)25-19-10-6-5-9-17(19)21(28)24-16-7-3-2-4-8-16/h2-13H,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyRUBHVMGSTCOFSS-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.14
Rot. Bonds4

About 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 3371984) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID3371984
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC Name3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br
InChIInChI=1S/C22H18BrN3O2S/c1-14-11-12-15(13-18(14)23)20(27)26-22(29)25-19-10-6-5-9-17(19)21(28)24-16-7-3-2-4-8-16/h2-13H,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyRUBHVMGSTCOFSS-UHFFFAOYSA-N
XLogP5.14
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.14
H-Bond Donors ≤ 53
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-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 4941688
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 888847
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 3371984) is 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is RUBHVMGSTCOFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-11-12-15(13-18(14)23)20(27)26-22(29)25-19-10-6-5-9-17(19)21(28)24-16-7-3-2-4-8-16/h2-13H,1H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 468.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3371984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).