3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

C10H15N5O2S — CID 162395961

IUPAC3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCN1C(=O)N(CC)C2C1NN=C1SCC(=O)N12
InChIInChI=1S/C10H15N5O2S/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7/h7-8,11H,3-5H2,1-2H3
InChIKeyDJDCQBMOXYNMHT-UHFFFAOYSA-N
MW269.33 g/mol
LogP-0.13
Rot. Bonds2

About 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione

3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (PubChem CID 162395961) has the molecular formula C10H15N5O2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.

Molecular Properties

Compound Name3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
PubChem CID162395961
Molecular FormulaC10H15N5O2S
Molecular Weight269.33 g/mol
Exact Mass269.09
IUPAC Name3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione
SMILESCCN1C(=O)N(CC)C2C1NN=C1SCC(=O)N12
InChIInChI=1S/C10H15N5O2S/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7/h7-8,11H,3-5H2,1-2H3
InChIKeyDJDCQBMOXYNMHT-UHFFFAOYSA-N
XLogP-0.13
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The IUPAC name of 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione (CID 162395961) is 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione.
What is the SMILES notation for 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The canonical SMILES for 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is CCN1C(=O)N(CC)C2C1NN=C1SCC(=O)N12.
What is the InChIKey of 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
The InChIKey is DJDCQBMOXYNMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2S/c1-3-13-7-8(14(4-2)10(13)17)15-6(16)5-18-9(15)12-11-7/h7-8,11H,3-5H2,1-2H3.
What are the key properties of 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione?
3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione has a molecular weight of 269.33 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-10-thia-1,3,5,7,8-pentazatricyclo[7.3.0.02,6]dodec-8-ene-4,12-dione is sourced from PubChem (CID 162395961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).