3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

C19H18BrN2O4S- — CID 3955292

IUPAC3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESN#CC(C(N)=S)C(C1=C([O-])OC2(CCCCC2)OC1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4S/c20-12-6-4-11(5-7-12)14(13(10-21)16(22)27)15-17(23)25-19(26-18(15)24)8-2-1-3-9-19/h4-7,13-14,23H,1-3,8-9H2,(H2,22,27)/p-1
InChIKeyNOCCOIPGFXQSPA-UHFFFAOYSA-M
MW450.33 g/mol
LogP2.76
Rot. Bonds4

About 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate

3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (PubChem CID 3955292) has the molecular formula C19H18BrN2O4S- and a molecular weight of 450.33 g/mol. Its IUPAC name is 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.

Molecular Properties

Compound Name3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
PubChem CID3955292
Molecular FormulaC19H18BrN2O4S-
Molecular Weight450.33 g/mol
Exact Mass449.02
IUPAC Name3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
SMILESN#CC(C(N)=S)C(C1=C([O-])OC2(CCCCC2)OC1=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O4S/c20-12-6-4-11(5-7-12)14(13(10-21)16(22)27)15-17(23)25-19(26-18(15)24)8-2-1-3-9-19/h4-7,13-14,23H,1-3,8-9H2,(H2,22,27)/p-1
InChIKeyNOCCOIPGFXQSPA-UHFFFAOYSA-M
XLogP2.76
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-cyano-1-(3-methoxyphenyl)-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 4043078
2-cyano-3-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)propanethioamide
CID 3324592
4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 3070533
5-[1-(4-bromophenyl)-3-oxo-2-pyridin-1-ium-1-yl-3-pyridin-4-ylpropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 102045626
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
2-(4-bromophenyl)-2-cyanoacetamide
CID 122640537
6-bromospiro[1,3-benzodioxine-2,1'-cyclohexane]-4-one
CID 172559859
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
CID 67015643
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 7131932
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
1-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]cyclohexan-1-ol
CID 81359958

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The IUPAC name of 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate (CID 3955292) is 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate.
What is the SMILES notation for 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The canonical SMILES for 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is N#CC(C(N)=S)C(C1=C([O-])OC2(CCCCC2)OC1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
The InChIKey is NOCCOIPGFXQSPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19BrN2O4S/c20-12-6-4-11(5-7-12)14(13(10-21)16(22)27)15-17(23)25-19(26-18(15)24)8-2-1-3-9-19/h4-7,13-14,23H,1-3,8-9H2,(H2,22,27)/p-1.
What are the key properties of 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate?
3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate has a molecular weight of 450.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate is sourced from PubChem (CID 3955292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).