4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C19H18BrN3OS — CID 2961998

IUPAC4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C19H18BrN3OS/c20-14-6-4-13(5-7-14)12-25-18-16(11-22)19(8-2-1-3-9-19)15(10-21)17(24)23-18/h4-7,15H,1-3,8-9,12H2,(H,23,24)
InChIKeyBULJGMVMRBYPEX-UHFFFAOYSA-N
MW416.34 g/mol
LogP4.64
Rot. Bonds3

About 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 2961998) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID2961998
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C19H18BrN3OS/c20-14-6-4-13(5-7-14)12-25-18-16(11-22)19(8-2-1-3-9-19)15(10-21)17(24)23-18/h4-7,15H,1-3,8-9,12H2,(H,23,24)
InChIKeyBULJGMVMRBYPEX-UHFFFAOYSA-N
XLogP4.64
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 2961998) is 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C(SCc2ccc(Br)cc2)NC(=O)C(C#N)C12CCCCC2.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is BULJGMVMRBYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c20-14-6-4-13(5-7-14)12-25-18-16(11-22)19(8-2-1-3-9-19)15(10-21)17(24)23-18/h4-7,15H,1-3,8-9,12H2,(H,23,24).
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 416.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2961998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).