11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C11H12N4O2S — CID 53074360

IUPAC11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(C)nc12
InChIInChI=1S/C11H12N4O2S/c1-3-5-14-9(16)8-7(4-6-18-8)15-10(14)12-13(2)11(15)17/h4,6H,3,5H2,1-2H3
InChIKeyHHNKBDCHWIIGSD-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.82
Rot. Bonds2

About 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074360) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074360
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCCCn1c(=O)c2sccc2n2c(=O)n(C)nc12
InChIInChI=1S/C11H12N4O2S/c1-3-5-14-9(16)8-7(4-6-18-8)15-10(14)12-13(2)11(15)17/h4,6H,3,5H2,1-2H3
InChIKeyHHNKBDCHWIIGSD-UHFFFAOYSA-N
XLogP0.82
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074360) is 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CCCn1c(=O)c2sccc2n2c(=O)n(C)nc12.
What is the InChIKey of 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is HHNKBDCHWIIGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-3-5-14-9(16)8-7(4-6-18-8)15-10(14)12-13(2)11(15)17/h4,6H,3,5H2,1-2H3.
What are the key properties of 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 264.31 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).