5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C22H26BrN3O3S — CID 17204785

IUPAC5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H26BrN3O3S/c1-13(2)29-18-10-9-14(23)11-17(18)19(27)26-21(30)25-16-8-6-7-15(12-16)24-20(28)22(3,4)5/h6-13H,1-5H3,(H,24,28)(H2,25,26,27,30)
InChIKeyXEAZCGHAFCBJSW-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.35
Rot. Bonds5

About 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17204785) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17204785
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C22H26BrN3O3S/c1-13(2)29-18-10-9-14(23)11-17(18)19(27)26-21(30)25-16-8-6-7-15(12-16)24-20(28)22(3,4)5/h6-13H,1-5H3,(H,24,28)(H2,25,26,27,30)
InChIKeyXEAZCGHAFCBJSW-UHFFFAOYSA-N
XLogP5.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.35
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

5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051929
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154923
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-methylpropoxy)benzamide
CID 17204643
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-2-butoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17204785) is 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is XEAZCGHAFCBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-13(2)29-18-10-9-14(23)11-17(18)19(27)26-21(30)25-16-8-6-7-15(12-16)24-20(28)22(3,4)5/h6-13H,1-5H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 492.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17204785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).