6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

C10H10N2S — CID 138746138

IUPAC6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2sccc2=NC=C=N1
InChIInChI=1S/C10H10N2S/c1-7(2)9-10-8(3-6-13-10)11-4-5-12-9/h3-4,6-7H,1-2H3
InChIKeyWJZJJWMGJZKHAB-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.33
Rot. Bonds1

About 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene

6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (PubChem CID 138746138) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.

Molecular Properties

Compound Name6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
PubChem CID138746138
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene
SMILESCC(C)C1=c2sccc2=NC=C=N1
InChIInChI=1S/C10H10N2S/c1-7(2)9-10-8(3-6-13-10)11-4-5-12-9/h3-4,6-7H,1-2H3
InChIKeyWJZJJWMGJZKHAB-UHFFFAOYSA-N
XLogP1.33
TPSA24.72 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 ≤ 51.33
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-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The IUPAC name of 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene (CID 138746138) is 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene.
What is the SMILES notation for 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The canonical SMILES for 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is CC(C)C1=c2sccc2=NC=C=N1.
What is the InChIKey of 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
The InChIKey is WJZJJWMGJZKHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-7(2)9-10-8(3-6-13-10)11-4-5-12-9/h3-4,6-7H,1-2H3.
What are the key properties of 6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene?
6-propan-2-yl-8-thia-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene has a molecular weight of 190.27 g/mol, XLogP of 1.33, 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-2,5-diazabicyclo[5.3.0]deca-1,3,4,6,9-pentaene is sourced from PubChem (CID 138746138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).