2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene

C20H30N2S — CID 2715933

IUPAC2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
SMILESCc1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1
InChIInChI=1S/C20H30N2S/c1-17-11-13-18(14-12-17)19-21-22-20(23-19)15-9-7-5-3-2-4-6-8-10-16-20/h11-14,22H,2-10,15-16H2,1H3
InChIKeyLCNUZRCKVSSTPD-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.99
Rot. Bonds1

About 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene

2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene (PubChem CID 2715933) has the molecular formula C20H30N2S and a molecular weight of 330.54 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
PubChem CID2715933
Molecular FormulaC20H30N2S
Molecular Weight330.54 g/mol
Exact Mass330.21
IUPAC Name2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene
SMILESCc1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1
InChIInChI=1S/C20H30N2S/c1-17-11-13-18(14-12-17)19-21-22-20(23-19)15-9-7-5-3-2-4-6-8-10-16-20/h11-14,22H,2-10,15-16H2,1H3
InChIKeyLCNUZRCKVSSTPD-UHFFFAOYSA-N
XLogP5.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The IUPAC name of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene (CID 2715933) is 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene.
What is the SMILES notation for 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The canonical SMILES for 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene is Cc1ccc(C2=NNC3(CCCCCCCCCCC3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
The InChIKey is LCNUZRCKVSSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2S/c1-17-11-13-18(14-12-17)19-21-22-20(23-19)15-9-7-5-3-2-4-6-8-10-16-20/h11-14,22H,2-10,15-16H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene?
2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene has a molecular weight of 330.54 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.11]hexadec-2-ene is sourced from PubChem (CID 2715933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).