5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide

C15H19BrN2O2S — CID 17051209

IUPAC5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H19BrN2O2S/c1-4-7-17-15(21)18-14(19)12-8-11(16)5-6-13(12)20-9-10(2)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,17,18,19,21)
InChIKeyYBPIIYGPSLGLFS-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.27
Rot. Bonds6

About 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide

5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide (PubChem CID 17051209) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
PubChem CID17051209
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
SMILESC=CCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H19BrN2O2S/c1-4-7-17-15(21)18-14(19)12-8-11(16)5-6-13(12)20-9-10(2)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,17,18,19,21)
InChIKeyYBPIIYGPSLGLFS-UHFFFAOYSA-N
XLogP3.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54784785
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide?
The IUPAC name of 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide (CID 17051209) is 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide.
What is the SMILES notation for 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide?
The canonical SMILES for 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide is C=CCNC(=S)NC(=O)c1cc(Br)ccc1OCC(C)C.
What is the InChIKey of 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide?
The InChIKey is YBPIIYGPSLGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-4-7-17-15(21)18-14(19)12-8-11(16)5-6-13(12)20-9-10(2)3/h4-6,8,10H,1,7,9H2,2-3H3,(H2,17,18,19,21).
What are the key properties of 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide?
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide has a molecular weight of 371.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide is sourced from PubChem (CID 17051209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).