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

C14H18N2S — CID 2293631

IUPAC2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(C2=NNC3(CCCCC3)S2)cc1
InChIInChI=1S/C14H18N2S/c1-11-5-7-12(8-6-11)13-15-16-14(17-13)9-3-2-4-10-14/h5-8,16H,2-4,9-10H2,1H3
InChIKeyDXYSKVVVOUJMHN-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.65
Rot. Bonds1

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

2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene (PubChem CID 2293631) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
PubChem CID2293631
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene
SMILESCc1ccc(C2=NNC3(CCCCC3)S2)cc1
InChIInChI=1S/C14H18N2S/c1-11-5-7-12(8-6-11)13-15-16-14(17-13)9-3-2-4-10-14/h5-8,16H,2-4,9-10H2,1H3
InChIKeyDXYSKVVVOUJMHN-UHFFFAOYSA-N
XLogP3.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.65
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[4.5]dec-2-ene?
The IUPAC name of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene (CID 2293631) is 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene is Cc1ccc(C2=NNC3(CCCCC3)S2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
The InChIKey is DXYSKVVVOUJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-11-5-7-12(8-6-11)13-15-16-14(17-13)9-3-2-4-10-14/h5-8,16H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene?
2-(4-methylphenyl)-1-thia-3,4-diazaspiro[4.5]dec-2-ene has a molecular weight of 246.38 g/mol, XLogP of 3.65, 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[4.5]dec-2-ene is sourced from PubChem (CID 2293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).