11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

C11H11N3OS2 — CID 24846648

IUPAC11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCc1nn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C11H11N3OS2/c1-4-7-13-14-10(15)8-5(2)6(3)16-9(8)12-11(14)17-7/h4H2,1-3H3
InChIKeyVAYPDIDTTJYRQE-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.54
Rot. Bonds1

About 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one

11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (PubChem CID 24846648) has the molecular formula C11H11N3OS2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.

Molecular Properties

Compound Name11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
PubChem CID24846648
Molecular FormulaC11H11N3OS2
Molecular Weight265.36 g/mol
Exact Mass265.03
IUPAC Name11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
SMILESCCc1nn2c(=O)c3c(C)c(C)sc3nc2s1
InChIInChI=1S/C11H11N3OS2/c1-4-7-13-14-10(15)8-5(2)6(3)16-9(8)12-11(14)17-7/h4H2,1-3H3
InChIKeyVAYPDIDTTJYRQE-UHFFFAOYSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The IUPAC name of 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one (CID 24846648) is 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one.
What is the SMILES notation for 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The canonical SMILES for 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is CCc1nn2c(=O)c3c(C)c(C)sc3nc2s1.
What is the InChIKey of 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
The InChIKey is VAYPDIDTTJYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS2/c1-4-7-13-14-10(15)8-5(2)6(3)16-9(8)12-11(14)17-7/h4H2,1-3H3.
What are the key properties of 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one?
11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one has a molecular weight of 265.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one is sourced from PubChem (CID 24846648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).