2-bromo-N-(2,2-dimethylpropanethioyl)benzamide

C12H14BrNOS — CID 15122719

IUPAC2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
SMILESCC(C)(C)C(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS/c1-12(2,3)11(16)14-10(15)8-6-4-5-7-9(8)13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyWWLNZFZPWUNUEW-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.55
Rot. Bonds1

About 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide

2-bromo-N-(2,2-dimethylpropanethioyl)benzamide (PubChem CID 15122719) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
PubChem CID15122719
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
SMILESCC(C)(C)C(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS/c1-12(2,3)11(16)14-10(15)8-6-4-5-7-9(8)13/h4-7H,1-3H3,(H,14,15,16)
InChIKeyWWLNZFZPWUNUEW-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-[methyl(phenyl)carbamothioyl]benzamide
CID 4778331
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
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2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239625
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
CID 1303945
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
2-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 4509621
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
1-[(2-bromobenzoyl)amino]-1-methylthiourea
CID 22300807

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide?
The IUPAC name of 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide (CID 15122719) is 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide?
The canonical SMILES for 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide is CC(C)(C)C(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide?
The InChIKey is WWLNZFZPWUNUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-12(2,3)11(16)14-10(15)8-6-4-5-7-9(8)13/h4-7H,1-3H3,(H,14,15,16).
What are the key properties of 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide?
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide has a molecular weight of 300.22 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2-dimethylpropanethioyl)benzamide is sourced from PubChem (CID 15122719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).