5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide

C13H17BrN2O2S — CID 17051257

IUPAC5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
SMILESCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C13H17BrN2O2S/c1-8(2)7-18-11-5-4-9(14)6-10(11)12(17)16-13(19)15-3/h4-6,8H,7H2,1-3H3,(H2,15,16,17,19)
InChIKeySCEJQLLUGXPUHL-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.72
Rot. Bonds4

About 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide

5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide (PubChem CID 17051257) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
PubChem CID17051257
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
SMILESCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C13H17BrN2O2S/c1-8(2)7-18-11-5-4-9(14)6-10(11)12(17)16-13(19)15-3/h4-6,8H,7H2,1-3H3,(H2,15,16,17,19)
InChIKeySCEJQLLUGXPUHL-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051307
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide (CID 17051257) is 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide is CNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C.
What is the InChIKey of 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
The InChIKey is SCEJQLLUGXPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-8(2)7-18-11-5-4-9(14)6-10(11)12(17)16-13(19)15-3/h4-6,8H,7H2,1-3H3,(H2,15,16,17,19).
What are the key properties of 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide?
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide has a molecular weight of 345.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).