8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene

C18H26N2S — CID 3423741

IUPAC8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(C2=NNC3(CCC(C(C)(C)C)CC3)S2)cc1
InChIInChI=1S/C18H26N2S/c1-13-5-7-14(8-6-13)16-19-20-18(21-16)11-9-15(10-12-18)17(2,3)4/h5-8,15,20H,9-12H2,1-4H3
InChIKeyVOAXZJJQVXXJRU-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.93
Rot. Bonds1

About 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene

8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene (PubChem CID 3423741) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
PubChem CID3423741
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(C2=NNC3(CCC(C(C)(C)C)CC3)S2)cc1
InChIInChI=1S/C18H26N2S/c1-13-5-7-14(8-6-13)16-19-20-18(21-16)11-9-15(10-12-18)17(2,3)4/h5-8,15,20H,9-12H2,1-4H3
InChIKeyVOAXZJJQVXXJRU-UHFFFAOYSA-N
XLogP4.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene (CID 3423741) is 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene is Cc1ccc(C2=NNC3(CCC(C(C)(C)C)CC3)S2)cc1.
What is the InChIKey of 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
The InChIKey is VOAXZJJQVXXJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13-5-7-14(8-6-13)16-19-20-18(21-16)11-9-15(10-12-18)17(2,3)4/h5-8,15,20H,9-12H2,1-4H3.
What are the key properties of 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene has a molecular weight of 302.49 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 3423741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).