11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C9H8N4S — CID 696845

IUPAC11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3cnnc3c2c1C
InChIInChI=1S/C9H8N4S/c1-5-6(2)14-9-7(5)8-12-11-4-13(8)3-10-9/h3-4H,1-2H3
InChIKeyCHSCODSBFVPMSQ-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.96
Rot. Bonds

About 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 696845) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID696845
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1sc2ncn3cnnc3c2c1C
InChIInChI=1S/C9H8N4S/c1-5-6(2)14-9-7(5)8-12-11-4-13(8)3-10-9/h3-4H,1-2H3
InChIKeyCHSCODSBFVPMSQ-UHFFFAOYSA-N
XLogP1.96
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 696849
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CID 677414
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CID 3613241
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CID 665843
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CID 2407835
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CID 3146872
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CID 619350
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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 696845) is 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1sc2ncn3cnnc3c2c1C.
What is the InChIKey of 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is CHSCODSBFVPMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c1-5-6(2)14-9-7(5)8-12-11-4-13(8)3-10-9/h3-4H,1-2H3.
What are the key properties of 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 204.26 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 696845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).