7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione

C7H6N6S — CID 15618574

IUPAC7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
SMILESCc1cc2nncn2c2n[nH]c(=S)n12
InChIInChI=1S/C7H6N6S/c1-4-2-5-9-8-3-12(5)6-10-11-7(14)13(4)6/h2-3H,1H3,(H,11,14)
InChIKeyQNYFUAPJDPBGQN-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.74
Rot. Bonds

About 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione

7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione (PubChem CID 15618574) has the molecular formula C7H6N6S and a molecular weight of 206.23 g/mol. Its IUPAC name is 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione.

Molecular Properties

Compound Name7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
PubChem CID15618574
Molecular FormulaC7H6N6S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione
SMILESCc1cc2nncn2c2n[nH]c(=S)n12
InChIInChI=1S/C7H6N6S/c1-4-2-5-9-8-3-12(5)6-10-11-7(14)13(4)6/h2-3H,1H3,(H,11,14)
InChIKeyQNYFUAPJDPBGQN-UHFFFAOYSA-N
XLogP0.74
TPSA63.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Methyltetraazolo(1,5-a)(1,2,4)triazolo(4,3-c)pyrimidine
CID 336207
1-methyl-5H-[1,2,4]triazolo[1,5-b]pyridazin-1-ium-6-thione
CID 14075751
7-Methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene
CID 15618573
7-Amino-1,3,5,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,4,7,9-tetraene-12-thione
CID 101615732
6-(2-methyl-1,2,4-triazol-3-yl)-1H-pyrimidine-2-thione
CID 130648703

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The IUPAC name of 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione (CID 15618574) is 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione.
What is the SMILES notation for 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The canonical SMILES for 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione is Cc1cc2nncn2c2n[nH]c(=S)n12.
What is the InChIKey of 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
The InChIKey is QNYFUAPJDPBGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6S/c1-4-2-5-9-8-3-12(5)6-10-11-7(14)13(4)6/h2-3H,1H3,(H,11,14).
What are the key properties of 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione?
7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione has a molecular weight of 206.23 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,3,4,6,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,7,9,11-tetraene-5-thione is sourced from PubChem (CID 15618574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).