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

C13H11N5OS — CID 22401674

IUPAC4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESNc1nn(-c2ccccc2)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C13H11N5OS/c14-10-9-11(15-13-17(12(9)19)6-7-20-13)18(16-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,16)
InChIKeyHBBIUYDTTWHAAX-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.27
Rot. Bonds1

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

4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401674) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401674
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESNc1nn(-c2ccccc2)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C13H11N5OS/c14-10-9-11(15-13-17(12(9)19)6-7-20-13)18(16-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,16)
InChIKeyHBBIUYDTTWHAAX-UHFFFAOYSA-N
XLogP1.27
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401674) is 4-amino-6-phenyl-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 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Nc1nn(-c2ccccc2)c2nc3n(c(=O)c12)CCS3.
What is the InChIKey of 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is HBBIUYDTTWHAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-10-9-11(15-13-17(12(9)19)6-7-20-13)18(16-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,14,16).
What are the key properties of 4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-amino-6-phenyl-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 285.33 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-phenyl-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 22401674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).