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

C8H8N4S — CID 12671277

IUPAC7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCS2
InChIInChI=1S/C8H8N4S/c1-5-6-2-3-13-7(6)12-8(11-5)9-4-10-12/h4H,2-3H2,1H3
InChIKeyYVYIBRIAQZYPCA-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.08
Rot. Bonds

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

7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671277) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671277
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCS2
InChIInChI=1S/C8H8N4S/c1-5-6-2-3-13-7(6)12-8(11-5)9-4-10-12/h4H,2-3H2,1H3
InChIKeyYVYIBRIAQZYPCA-UHFFFAOYSA-N
XLogP1.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671277) is 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CCS2.
What is the InChIKey of 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is YVYIBRIAQZYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-5-6-2-3-13-7(6)12-8(11-5)9-4-10-12/h4H,2-3H2,1H3.
What are the key properties of 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 192.25 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-thia-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).