3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide

C26H25BrN2OS — CID 4204208

IUPAC3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=S)NC(=O)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C26H25BrN2OS/c1-25(2)17-26(3,19-11-5-4-6-12-19)21-14-7-8-15-22(21)29(25)24(31)28-23(30)18-10-9-13-20(27)16-18/h4-16H,17H2,1-3H3,(H,28,30,31)
InChIKeyLBQRGYAPEMJGTL-UHFFFAOYSA-N
MW493.47 g/mol
LogP6.46
Rot. Bonds2

About 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide

3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide (PubChem CID 4204208) has the molecular formula C26H25BrN2OS and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide
PubChem CID4204208
Molecular FormulaC26H25BrN2OS
Molecular Weight493.47 g/mol
Exact Mass492.09
IUPAC Name3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide
SMILESCC1(c2ccccc2)CC(C)(C)N(C(=S)NC(=O)c2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C26H25BrN2OS/c1-25(2)17-26(3,19-11-5-4-6-12-19)21-14-7-8-15-22(21)29(25)24(31)28-23(30)18-10-9-13-20(27)16-18/h4-16H,17H2,1-3H3,(H,28,30,31)
InChIKeyLBQRGYAPEMJGTL-UHFFFAOYSA-N
XLogP6.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide (CID 4204208) is 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide is CC1(c2ccccc2)CC(C)(C)N(C(=S)NC(=O)c2cccc(Br)c2)c2ccccc21.
What is the InChIKey of 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide?
The InChIKey is LBQRGYAPEMJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2OS/c1-25(2)17-26(3,19-11-5-4-6-12-19)21-14-7-8-15-22(21)29(25)24(31)28-23(30)18-10-9-13-20(27)16-18/h4-16H,17H2,1-3H3,(H,28,30,31).
What are the key properties of 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide?
3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide has a molecular weight of 493.47 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide is sourced from PubChem (CID 4204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).