6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene

C12H10N4S — CID 54753642

IUPAC6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
SMILESCc1cccc2c1CC1Sc3nncn3N=C21
InChIInChI=1S/C12H10N4S/c1-7-3-2-4-8-9(7)5-10-11(8)15-16-6-13-14-12(16)17-10/h2-4,6,10H,5H2,1H3
InChIKeyHEAZSEWMKZUOKH-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.87
Rot. Bonds

About 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene

6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene (PubChem CID 54753642) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene.

Molecular Properties

Compound Name6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
PubChem CID54753642
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
SMILESCc1cccc2c1CC1Sc3nncn3N=C21
InChIInChI=1S/C12H10N4S/c1-7-3-2-4-8-9(7)5-10-11(8)15-16-6-13-14-12(16)17-10/h2-4,6,10H,5H2,1H3
InChIKeyHEAZSEWMKZUOKH-UHFFFAOYSA-N
XLogP1.87
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene?
The IUPAC name of 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene (CID 54753642) is 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene.
What is the SMILES notation for 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene?
The canonical SMILES for 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene is Cc1cccc2c1CC1Sc3nncn3N=C21.
What is the InChIKey of 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene?
The InChIKey is HEAZSEWMKZUOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c1-7-3-2-4-8-9(7)5-10-11(8)15-16-6-13-14-12(16)17-10/h2-4,6,10H,5H2,1H3.
What are the key properties of 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene?
6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene has a molecular weight of 242.31 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene is sourced from PubChem (CID 54753642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).