5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

C26H26BrN3O3S — CID 17051307

IUPAC5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)16-33-22-14-13-20(27)15-21(22)24(31)28-26(34)30-29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,17,23H,16H2,1-2H3,(H,29,32)(H2,28,30,31,34)
InChIKeyGGJYSCQRHLLHCE-UHFFFAOYSA-N
MW540.48 g/mol
LogP4.95
Rot. Bonds7

About 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17051307) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17051307
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)16-33-22-14-13-20(27)15-21(22)24(31)28-26(34)30-29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,17,23H,16H2,1-2H3,(H,29,32)(H2,28,30,31,34)
InChIKeyGGJYSCQRHLLHCE-UHFFFAOYSA-N
XLogP4.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2-methylpropoxy)-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17051292
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051377
5-bromo-N-(2-methoxyethylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051210
5-bromo-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17080503
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 54786230
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
5-bromo-2-(2-methylpropoxy)-N-(prop-2-enylcarbamothioyl)benzamide
CID 17051209

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17051307) is 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is GGJYSCQRHLLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-17(2)16-33-22-14-13-20(27)15-21(22)24(31)28-26(34)30-29-25(32)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,17,23H,16H2,1-2H3,(H,29,32)(H2,28,30,31,34).
What are the key properties of 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 540.48 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).