5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C22H24BrN3O3S — CID 17052032

IUPAC5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H24BrN3O3S/c1-14(2)29-19-10-9-15(23)13-17(19)20(27)25-22(30)24-18-8-4-3-7-16(18)21(28)26-11-5-6-12-26/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25,27,30)
InChIKeyOXSYYWKCFOCCKX-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.60
Rot. Bonds5

About 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17052032) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17052032
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C22H24BrN3O3S/c1-14(2)29-19-10-9-15(23)13-17(19)20(27)25-22(30)24-18-8-4-3-7-16(18)21(28)26-11-5-6-12-26/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25,27,30)
InChIKeyOXSYYWKCFOCCKX-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045876
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
5-bromo-2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17357287
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051935

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17052032) is 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CC(C)Oc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OXSYYWKCFOCCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-14(2)29-19-10-9-15(23)13-17(19)20(27)25-22(30)24-18-8-4-3-7-16(18)21(28)26-11-5-6-12-26/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 490.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17052032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).