11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione

C16H18BrNO2S — CID 79954277

IUPAC11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
SMILESCC1SCCCC12CC(=O)NC(=O)C2c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10-16(7-2-8-21-10)9-13(19)18-15(20)14(16)11-3-5-12(17)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,18,19,20)
InChIKeyAPEWWGQJQSZKLF-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.48
Rot. Bonds1

About 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione

11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione (PubChem CID 79954277) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
PubChem CID79954277
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
SMILESCC1SCCCC12CC(=O)NC(=O)C2c1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO2S/c1-10-16(7-2-8-21-10)9-13(19)18-15(20)14(16)11-3-5-12(17)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,18,19,20)
InChIKeyAPEWWGQJQSZKLF-UHFFFAOYSA-N
XLogP3.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
CID 79954285
5-(4-bromophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79429863
6-(4-bromophenyl)-3-methyl-2-thia-8-azaspiro[4.5]decane-7,9-dione
CID 79956981
11-methyl-5-(4-methylphenyl)-3-azaspiro[5.5]undecane-2,4-dione
CID 79431545
6-(4-bromophenyl)-2-oxa-8-azaspiro[4.5]decane-7,9-dione
CID 79435278
3-(4-bromophenyl)-4-methyl-4-pentylpiperidine-2,6-dione
CID 80558885
5-(4-fluorophenyl)-9-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79430176
9-(4-chlorophenyl)-2-methyl-7-azaspiro[3.5]nonane-6,8-dione
CID 103565611
2-(4-bromophenyl)-1,3-thiazolidin-4-one
CID 102552104
9-(3-bromophenyl)-2-methyl-7-azaspiro[3.5]nonane-6,8-dione
CID 103565619
11-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
CID 79318263
5-(2-fluorophenyl)-11-methyl-3-azaspiro[5.5]undecane-2,4-dione
CID 79437502

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione (CID 79954277) is 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione is CC1SCCCC12CC(=O)NC(=O)C2c1ccc(Br)cc1.
What is the InChIKey of 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is APEWWGQJQSZKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-10-16(7-2-8-21-10)9-13(19)18-15(20)14(16)11-3-5-12(17)6-4-11/h3-6,10,14H,2,7-9H2,1H3,(H,18,19,20).
What are the key properties of 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione?
11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 368.30 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-1-methyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 79954277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).