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

C16H8IN5OS2 — CID 46885991

IUPAC4-(furan-2-yl)-10-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
SMILESS=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(I)cc1
InChIInChI=1S/C16H8IN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
InChIKeyQJCMFRSKBIEYMW-UHFFFAOYSA-N
MW477.31 g/mol
LogP4.72
Rot. Bonds2

About 4-(furan-2-yl)-10-(4-iodophenyl)-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-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione (PubChem CID 46885991) has the molecular formula C16H8IN5OS2 and a molecular weight of 477.31 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-(4-iodophenyl)-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-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
PubChem CID46885991
Molecular FormulaC16H8IN5OS2
Molecular Weight477.31 g/mol
Exact Mass476.92
IUPAC Name4-(furan-2-yl)-10-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione
SMILESS=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(I)cc1
InChIInChI=1S/C16H8IN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H
InChIKeyQJCMFRSKBIEYMW-UHFFFAOYSA-N
XLogP4.72
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-(4-iodophenyl)-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-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione (CID 46885991) is 4-(furan-2-yl)-10-(4-iodophenyl)-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-(4-iodophenyl)-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-(4-iodophenyl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-thione is S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(I)cc1.
What is the InChIKey of 4-(furan-2-yl)-10-(4-iodophenyl)-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 QJCMFRSKBIEYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8IN5OS2/c17-9-3-5-10(6-4-9)22-14-12(25-16(22)24)15-19-13(11-2-1-7-23-11)20-21(15)8-18-14/h1-8H.
What are the key properties of 4-(furan-2-yl)-10-(4-iodophenyl)-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-(4-iodophenyl)-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 477.31 g/mol, XLogP of 4.72, 2 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-(4-iodophenyl)-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 46885991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).