8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene

C13H20N2S — CID 78173837

IUPAC8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene
SMILESC1=NC2CCCC3SC4CCCCC4N1C23
InChIInChI=1S/C13H20N2S/c1-2-6-11-10(5-1)15-8-14-9-4-3-7-12(16-11)13(9)15/h8-13H,1-7H2
InChIKeyJGQGWXUQPKFKGJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.68
Rot. Bonds

About 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene

8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene (PubChem CID 78173837) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene.

Molecular Properties

Compound Name8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene
PubChem CID78173837
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene
SMILESC1=NC2CCCC3SC4CCCCC4N1C23
InChIInChI=1S/C13H20N2S/c1-2-6-11-10(5-1)15-8-14-9-4-3-7-12(16-11)13(9)15/h8-13H,1-7H2
InChIKeyJGQGWXUQPKFKGJ-UHFFFAOYSA-N
XLogP2.68
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene?
The IUPAC name of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene (CID 78173837) is 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene.
What is the SMILES notation for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene?
The canonical SMILES for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene is C1=NC2CCCC3SC4CCCCC4N1C23.
What is the InChIKey of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene?
The InChIKey is JGQGWXUQPKFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-2-6-11-10(5-1)15-8-14-9-4-3-7-12(16-11)13(9)15/h8-13H,1-7H2.
What are the key properties of 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene?
8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene has a molecular weight of 236.38 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadec-14-ene is sourced from PubChem (CID 78173837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).