2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide

C16H15BrN2OS — CID 1343938

IUPAC2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-7-11(2)9-12(8-10)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyPEHBRRUPNAMZOA-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.19
Rot. Bonds2

About 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide

2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 1343938) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
PubChem CID1343938
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)cc(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H15BrN2OS/c1-10-7-11(2)9-12(8-10)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21)
InChIKeyPEHBRRUPNAMZOA-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

2-bromo-N-(3,5-dimethylphenyl)benzamide
CID 710587
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
2-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 4509621
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide (CID 1343938) is 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)cc(NC(=S)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is PEHBRRUPNAMZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-10-7-11(2)9-12(8-10)18-16(21)19-15(20)13-5-3-4-6-14(13)17/h3-9H,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide?
2-bromo-N-[(3,5-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 2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1343938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).