2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

C17H17BrN2OS — CID 17094028

IUPAC2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H17BrN2OS/c1-11(2)12-7-4-6-10-15(12)19-17(22)20-16(21)13-8-3-5-9-14(13)18/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyJUHSBDGKFMVJJW-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.70
Rot. Bonds3

About 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide

2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 17094028) has the molecular formula C17H17BrN2OS and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID17094028
Molecular FormulaC17H17BrN2OS
Molecular Weight377.31 g/mol
Exact Mass376.02
IUPAC Name2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H17BrN2OS/c1-11(2)12-7-4-6-10-15(12)19-17(22)20-16(21)13-8-3-5-9-14(13)18/h3-11H,1-2H3,(H2,19,20,21,22)
InChIKeyJUHSBDGKFMVJJW-UHFFFAOYSA-N
XLogP4.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.70
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-methoxy-3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099552
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide (CID 17094028) is 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is CC(C)c1ccccc1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is JUHSBDGKFMVJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2OS/c1-11(2)12-7-4-6-10-15(12)19-17(22)20-16(21)13-8-3-5-9-14(13)18/h3-11H,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide?
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 377.31 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17094028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).