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

C11H15N5OS — CID 22401703

IUPAC4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESCC(C)(C)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C11H15N5OS/c1-11(2,3)16-7(12)6-8(14-16)13-10-15(9(6)17)4-5-18-10/h4-5,12H2,1-3H3
InChIKeyQCQMYSZSKVZZAZ-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.04
Rot. Bonds

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

4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (PubChem CID 22401703) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
PubChem CID22401703
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one
SMILESCC(C)(C)n1nc2nc3n(c(=O)c2c1N)CCS3
InChIInChI=1S/C11H15N5OS/c1-11(2,3)16-7(12)6-8(14-16)13-10-15(9(6)17)4-5-18-10/h4-5,12H2,1-3H3
InChIKeyQCQMYSZSKVZZAZ-UHFFFAOYSA-N
XLogP1.04
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The IUPAC name of 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one (CID 22401703) is 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one.
What is the SMILES notation for 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The canonical SMILES for 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is CC(C)(C)n1nc2nc3n(c(=O)c2c1N)CCS3.
What is the InChIKey of 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
The InChIKey is QCQMYSZSKVZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-11(2,3)16-7(12)6-8(14-16)13-10-15(9(6)17)4-5-18-10/h4-5,12H2,1-3H3.
What are the key properties of 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one?
4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one has a molecular weight of 265.34 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3,6,8-trien-2-one is sourced from PubChem (CID 22401703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).