11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene

C13H12N4S — CID 10422549

IUPAC11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
SMILESCc1cc(C)c2c3c(sc2n1)C1=NCCN1C=N3
InChIInChI=1S/C13H12N4S/c1-7-5-8(2)16-13-9(7)10-11(18-13)12-14-3-4-17(12)6-15-10/h5-6H,3-4H2,1-2H3
InChIKeyRADMRIJQQMEHBF-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.65
Rot. Bonds

About 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene

11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene (PubChem CID 10422549) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene.

Molecular Properties

Compound Name11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
PubChem CID10422549
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene
SMILESCc1cc(C)c2c3c(sc2n1)C1=NCCN1C=N3
InChIInChI=1S/C13H12N4S/c1-7-5-8(2)16-13-9(7)10-11(18-13)12-14-3-4-17(12)6-15-10/h5-6H,3-4H2,1-2H3
InChIKeyRADMRIJQQMEHBF-UHFFFAOYSA-N
XLogP2.65
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The IUPAC name of 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene (CID 10422549) is 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene.
What is the SMILES notation for 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The canonical SMILES for 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene is Cc1cc(C)c2c3c(sc2n1)C1=NCCN1C=N3.
What is the InChIKey of 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
The InChIKey is RADMRIJQQMEHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-7-5-8(2)16-13-9(7)10-11(18-13)12-14-3-4-17(12)6-15-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene?
11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene has a molecular weight of 256.33 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,7,10(15),11,13-hexaene is sourced from PubChem (CID 10422549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).