3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione

C13H16N4O2S2 — CID 139070643

IUPAC3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione
SMILESCCn1c(=S)c2c(=O)n(CC)c(=S)n3c2n(c1=O)CCC3
InChIInChI=1S/C13H16N4O2S2/c1-3-14-10(18)8-9-16(6-5-7-17(9)13(14)21)12(19)15(4-2)11(8)20/h3-7H2,1-2H3
InChIKeyLPJCDSJGZHWRLT-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.67
Rot. Bonds2

About 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione

3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione (PubChem CID 139070643) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione.

Molecular Properties

Compound Name3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione
PubChem CID139070643
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione
SMILESCCn1c(=S)c2c(=O)n(CC)c(=S)n3c2n(c1=O)CCC3
InChIInChI=1S/C13H16N4O2S2/c1-3-14-10(18)8-9-16(6-5-7-17(9)13(14)21)12(19)15(4-2)11(8)20/h3-7H2,1-2H3
InChIKeyLPJCDSJGZHWRLT-UHFFFAOYSA-N
XLogP1.67
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione?
The IUPAC name of 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione (CID 139070643) is 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione.
What is the SMILES notation for 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione?
The canonical SMILES for 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione is CCn1c(=S)c2c(=O)n(CC)c(=S)n3c2n(c1=O)CCC3.
What is the InChIKey of 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione?
The InChIKey is LPJCDSJGZHWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-3-14-10(18)8-9-16(6-5-7-17(9)13(14)21)12(19)15(4-2)11(8)20/h3-7H2,1-2H3.
What are the key properties of 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione?
3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione has a molecular weight of 324.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-4,8-bis(sulfanylidene)-1,3,7,9-tetrazatricyclo[7.3.1.05,13]tridec-5(13)-ene-2,6-dione is sourced from PubChem (CID 139070643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).