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

C13H12N4S — CID 54753801

IUPAC6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
SMILESCc1cccc2c1CC1Sc3nnc(C)n3N=C21
InChIInChI=1S/C13H12N4S/c1-7-4-3-5-9-10(7)6-11-12(9)16-17-8(2)14-15-13(17)18-11/h3-5,11H,6H2,1-2H3
InChIKeyNGJKNHNQNRKKDO-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.18
Rot. Bonds

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

6,14-dimethyl-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 54753801) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6,14-dimethyl-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 Name6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
PubChem CID54753801
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene
SMILESCc1cccc2c1CC1Sc3nnc(C)n3N=C21
InChIInChI=1S/C13H12N4S/c1-7-4-3-5-9-10(7)6-11-12(9)16-17-8(2)14-15-13(17)18-11/h3-5,11H,6H2,1-2H3
InChIKeyNGJKNHNQNRKKDO-UHFFFAOYSA-N
XLogP2.18
TPSA43.07 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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,14-dimethyl-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 6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene (CID 54753801) is 6,14-dimethyl-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 6,14-dimethyl-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 6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene is Cc1cccc2c1CC1Sc3nnc(C)n3N=C21.
What is the InChIKey of 6,14-dimethyl-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 NGJKNHNQNRKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-7-4-3-5-9-10(7)6-11-12(9)16-17-8(2)14-15-13(17)18-11/h3-5,11H,6H2,1-2H3.
What are the key properties of 6,14-dimethyl-10-thia-12,13,15,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,11,13-hexaene?
6,14-dimethyl-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 256.33 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dimethyl-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 54753801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).