13-ethyl-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

C13H10N4S2 — CID 3088115

IUPAC13-ethyl-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
SMILESCCc1nn2c(=S)c3[nH]c4ccccc4c3nc2s1
InChIInChI=1S/C13H10N4S2/c1-2-9-16-17-12(18)11-10(15-13(17)19-9)7-5-3-4-6-8(7)14-11/h3-6,14H,2H2,1H3
InChIKeyMPLTWYHQIPZIFP-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.72
Rot. Bonds1

About 13-ethyl-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-ethyl-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 3088115) has the molecular formula C13H10N4S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 13-ethyl-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-ethyl-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 CID3088115
Molecular FormulaC13H10N4S2
Molecular Weight286.38 g/mol
Exact Mass286.03
IUPAC Name13-ethyl-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
SMILESCCc1nn2c(=S)c3[nH]c4ccccc4c3nc2s1
InChIInChI=1S/C13H10N4S2/c1-2-9-16-17-12(18)11-10(15-13(17)19-9)7-5-3-4-6-8(7)14-11/h3-6,14H,2H2,1H3
InChIKeyMPLTWYHQIPZIFP-UHFFFAOYSA-N
XLogP3.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-ethyl-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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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-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-ethyl-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 3088115) is 13-ethyl-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-ethyl-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-ethyl-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 CCc1nn2c(=S)c3[nH]c4ccccc4c3nc2s1.
What is the InChIKey of 13-ethyl-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 MPLTWYHQIPZIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S2/c1-2-9-16-17-12(18)11-10(15-13(17)19-9)7-5-3-4-6-8(7)14-11/h3-6,14H,2H2,1H3.
What are the key properties of 13-ethyl-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-ethyl-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 286.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-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 3088115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).