13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione

C17H10N4S2 — CID 10830570

IUPAC13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
SMILESS=c1c2[nH]c3ccccc3c2nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C17H10N4S2/c22-16-14-13(11-8-4-5-9-12(11)18-14)19-17-21(16)20-15(23-17)10-6-2-1-3-7-10/h1-9,18H
InChIKeyOIYQVNIONBEMRY-UHFFFAOYSA-N
MW334.43 g/mol
LogP4.82
Rot. Bonds1

About 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione

13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione (PubChem CID 10830570) has the molecular formula C17H10N4S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione.

Molecular Properties

Compound Name13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
PubChem CID10830570
Molecular FormulaC17H10N4S2
Molecular Weight334.43 g/mol
Exact Mass334.03
IUPAC Name13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione
SMILESS=c1c2[nH]c3ccccc3c2nc2sc(-c3ccccc3)nn12
InChIInChI=1S/C17H10N4S2/c22-16-14-13(11-8-4-5-9-12(11)18-14)19-17-21(16)20-15(23-17)10-6-2-1-3-7-10/h1-9,18H
InChIKeyOIYQVNIONBEMRY-UHFFFAOYSA-N
XLogP4.82
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The IUPAC name of 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione (CID 10830570) is 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione.
What is the SMILES notation for 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The canonical SMILES for 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione is S=c1c2[nH]c3ccccc3c2nc2sc(-c3ccccc3)nn12.
What is the InChIKey of 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
The InChIKey is OIYQVNIONBEMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4S2/c22-16-14-13(11-8-4-5-9-12(11)18-14)19-17-21(16)20-15(23-17)10-6-2-1-3-7-10/h1-9,18H.
What are the key properties of 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione?
13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione has a molecular weight of 334.43 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaene-10-thione is sourced from PubChem (CID 10830570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).