4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione

C13H9N5OS2 — CID 46865434

IUPAC4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
SMILESC=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIInChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h2-4,6-7H,1,5H2
InChIKeyNCNRJOXPEWXOGN-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.32
Rot. Bonds3

About 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione

4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione (PubChem CID 46865434) has the molecular formula C13H9N5OS2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione.

Molecular Properties

Compound Name4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
PubChem CID46865434
Molecular FormulaC13H9N5OS2
Molecular Weight315.38 g/mol
Exact Mass315.02
IUPAC Name4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
SMILESC=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21
InChIInChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h2-4,6-7H,1,5H2
InChIKeyNCNRJOXPEWXOGN-UHFFFAOYSA-N
XLogP3.32
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione?
The IUPAC name of 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione (CID 46865434) is 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione.
What is the SMILES notation for 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione?
The canonical SMILES for 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione is C=CCn1c(=S)sc2c1ncn1nc(-c3ccco3)nc21.
What is the InChIKey of 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione?
The InChIKey is NCNRJOXPEWXOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS2/c1-2-5-17-11-9(21-13(17)20)12-15-10(8-4-3-6-19-8)16-18(12)7-14-11/h2-4,6-7H,1,5H2.
What are the key properties of 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione?
4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione has a molecular weight of 315.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-prop-2-enyl-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione is sourced from PubChem (CID 46865434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).