6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

C10H10N2S — CID 138722174

IUPAC6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2scnc2=CN=C=C1
InChIInChI=1S/C10H10N2S/c1-7(2)8-3-4-11-5-9-10(8)13-6-12-9/h3,5-7H,1-2H3
InChIKeyCMIIMYOJHXNSPI-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.93
Rot. Bonds1

About 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (PubChem CID 138722174) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
PubChem CID138722174
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2scnc2=CN=C=C1
InChIInChI=1S/C10H10N2S/c1-7(2)8-3-4-11-5-9-10(8)13-6-12-9/h3,5-7H,1-2H3
InChIKeyCMIIMYOJHXNSPI-UHFFFAOYSA-N
XLogP0.93
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The IUPAC name of 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (CID 138722174) is 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.
What is the SMILES notation for 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The canonical SMILES for 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is CC(C)C1=c2scnc2=CN=C=C1.
What is the InChIKey of 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The InChIKey is CMIIMYOJHXNSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-7(2)8-3-4-11-5-9-10(8)13-6-12-9/h3,5-7H,1-2H3.
What are the key properties of 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene has a molecular weight of 190.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-8-thia-3,10-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is sourced from PubChem (CID 138722174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).