3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide

C26H26BrN3O3S — CID 17235888

IUPAC3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)16-33-23-12-11-19(14-22(23)27)25(32)30-26(34)29-21-10-6-9-20(15-21)28-24(31)13-18-7-4-3-5-8-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyTXNRHJGBQCMIHD-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.79
Rot. Bonds8

About 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide

3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17235888) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17235888
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-17(2)16-33-23-12-11-19(14-22(23)27)25(32)30-26(34)29-21-10-6-9-20(15-21)28-24(31)13-18-7-4-3-5-8-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,28,31)(H2,29,30,32,34)
InChIKeyTXNRHJGBQCMIHD-UHFFFAOYSA-N
XLogP5.79
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-4-(2-methylpropoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133428
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
3-bromo-4-(2-methoxyethoxy)-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17079943
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 43887161
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
N-[(3-benzamidophenyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17235195
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide (CID 17235888) is 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)Cc3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is TXNRHJGBQCMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-17(2)16-33-23-12-11-19(14-22(23)27)25(32)30-26(34)29-21-10-6-9-20(15-21)28-24(31)13-18-7-4-3-5-8-18/h3-12,14-15,17H,13,16H2,1-2H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 540.48 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17235888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).