4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide

C16H15BrN2OS — CID 1338111

IUPAC4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyAFGIQQNEWTVVDB-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.19
Rot. Bonds2

About 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide

4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 1338111) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID1338111
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1ccc(C)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyAFGIQQNEWTVVDB-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54784442
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
4-bromo-N-[(4-bromo-2-iodophenyl)carbamothioyl]benzamide
CID 4212705
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 4063907
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
CID 19184755
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121233

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide (CID 1338111) is 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide is Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is AFGIQQNEWTVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-10-3-4-11(2)14(9-10)18-16(21)19-15(20)12-5-7-13(17)8-6-12/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide?
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 363.28 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1338111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).