3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione

C17H22N2O2S — CID 22428752

IUPAC3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESCOc1cc(OC)cc(C2=NC3(CCCCCC3)NC2=S)c1
InChIInChI=1S/C17H22N2O2S/c1-20-13-9-12(10-14(11-13)21-2)15-16(22)19-17(18-15)7-5-3-4-6-8-17/h9-11H,3-8H2,1-2H3,(H,19,22)
InChIKeyDGYHZZYBVRCROL-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.47
Rot. Bonds3

About 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione

3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (PubChem CID 22428752) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
PubChem CID22428752
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESCOc1cc(OC)cc(C2=NC3(CCCCCC3)NC2=S)c1
InChIInChI=1S/C17H22N2O2S/c1-20-13-9-12(10-14(11-13)21-2)15-16(22)19-17(18-15)7-5-3-4-6-8-17/h9-11H,3-8H2,1-2H3,(H,19,22)
InChIKeyDGYHZZYBVRCROL-UHFFFAOYSA-N
XLogP3.47
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (CID 22428752) is 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is COc1cc(OC)cc(C2=NC3(CCCCCC3)NC2=S)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The InChIKey is DGYHZZYBVRCROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-20-13-9-12(10-14(11-13)21-2)15-16(22)19-17(18-15)7-5-3-4-6-8-17/h9-11H,3-8H2,1-2H3,(H,19,22).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione has a molecular weight of 318.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is sourced from PubChem (CID 22428752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).