2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

C23H20BrN3O3S — CID 3291332

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C23H20BrN3O3S/c1-15-11-12-20(18(24)13-15)30-14-21(28)27-23(31)26-19-10-6-5-9-17(19)22(29)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyCUXMAHTUIGLGCO-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.90
Rot. Bonds6

About 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide

2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 3291332) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID3291332
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c(Br)c1
InChIInChI=1S/C23H20BrN3O3S/c1-15-11-12-20(18(24)13-15)30-14-21(28)27-23(31)26-19-10-6-5-9-17(19)22(29)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,31)
InChIKeyCUXMAHTUIGLGCO-UHFFFAOYSA-N
XLogP4.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.90
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

2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]benzamide
CID 3291331
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3288534
2-(2-bromo-4-methylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 4503887
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3342560
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
N-(4-anilinophenyl)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 4942012
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3291333
2-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 4632520

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide (CID 3291332) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is CUXMAHTUIGLGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-15-11-12-20(18(24)13-15)30-14-21(28)27-23(31)26-19-10-6-5-9-17(19)22(29)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,25,29)(H2,26,27,28,31).
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide?
2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 498.40 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 3291332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).