3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C26H26BrN3O3S — CID 43887994

IUPAC3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-16(2)33-23-14-11-20(15-22(23)27)25(32)30-26(34)29-21-12-9-19(10-13-21)24(31)28-17(3)18-7-5-4-6-8-18/h4-17H,1-3H3,(H,28,31)(H2,29,30,32,34)
InChIKeyHOMMXKMJGLVRKF-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.85
Rot. Bonds7

About 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 43887994) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID43887994
Molecular FormulaC26H26BrN3O3S
Molecular Weight540.48 g/mol
Exact Mass539.09
IUPAC Name3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C26H26BrN3O3S/c1-16(2)33-23-14-11-20(15-22(23)27)25(32)30-26(34)29-21-12-9-19(10-13-21)24(31)28-17(3)18-7-5-4-6-8-18/h4-17H,1-3H3,(H,28,31)(H2,29,30,32,34)
InChIKeyHOMMXKMJGLVRKF-UHFFFAOYSA-N
XLogP5.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.85
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-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17205368
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660
N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17355526
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17073123
3-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17232146

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 43887994) is 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is HOMMXKMJGLVRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-16(2)33-23-14-11-20(15-22(23)27)25(32)30-26(34)29-21-12-9-19(10-13-21)24(31)28-17(3)18-7-5-4-6-8-18/h4-17H,1-3H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 540.48 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 43887994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).