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

C16H20N2S — CID 12005149

IUPAC3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1
InChIInChI=1S/C16H20N2S/c1-12-6-8-13(9-7-12)14-15(19)18-16(17-14)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyFEAFCEPAMRRDGR-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.77
Rot. Bonds1

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

3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (PubChem CID 12005149) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
PubChem CID12005149
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione
SMILESCc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1
InChIInChI=1S/C16H20N2S/c1-12-6-8-13(9-7-12)14-15(19)18-16(17-14)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyFEAFCEPAMRRDGR-UHFFFAOYSA-N
XLogP3.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The IUPAC name of 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione (CID 12005149) is 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is Cc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
The InChIKey is FEAFCEPAMRRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-6-8-13(9-7-12)14-15(19)18-16(17-14)10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione?
3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione has a molecular weight of 272.42 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4-diazaspiro[4.6]undec-3-ene-2-thione is sourced from PubChem (CID 12005149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).