9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C8H10N2S — CID 134377426

IUPAC9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1C1CC1C2
InChIInChI=1S/C8H10N2S/c1-4-7-6-2-5(6)3-10(7)8(11)9-4/h5-6H,2-3H2,1H3,(H,9,11)
InChIKeyIRIJYMLWKHFYGQ-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.97
Rot. Bonds

About 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134377426) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134377426
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESCc1[nH]c(=S)n2c1C1CC1C2
InChIInChI=1S/C8H10N2S/c1-4-7-6-2-5(6)3-10(7)8(11)9-4/h5-6H,2-3H2,1H3,(H,9,11)
InChIKeyIRIJYMLWKHFYGQ-UHFFFAOYSA-N
XLogP1.97
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134377426) is 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is Cc1[nH]c(=S)n2c1C1CC1C2.
What is the InChIKey of 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is IRIJYMLWKHFYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-4-7-6-2-5(6)3-10(7)8(11)9-4/h5-6H,2-3H2,1H3,(H,9,11).
What are the key properties of 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 166.25 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134377426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).