6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C11H14N4OS — CID 22401676

IUPAC6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCCCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C11H14N4OS/c1-2-3-4-15-9-8(7-12-15)10(16)14-5-6-17-11(14)13-9/h7H,2-6H2,1H3
InChIKeyFJCQSXUUDPUUON-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.50
Rot. Bonds3

About 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401676) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401676
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCCCn1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C11H14N4OS/c1-2-3-4-15-9-8(7-12-15)10(16)14-5-6-17-11(14)13-9/h7H,2-6H2,1H3
InChIKeyFJCQSXUUDPUUON-UHFFFAOYSA-N
XLogP1.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401676) is 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCCCn1ncc2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is FJCQSXUUDPUUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-2-3-4-15-9-8(7-12-15)10(16)14-5-6-17-11(14)13-9/h7H,2-6H2,1H3.
What are the key properties of 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 250.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).