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

C8H7BrN4OS — CID 22401689

IUPAC4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(Br)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H7BrN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3
InChIKeyDNUWKLRDMUZPGR-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.00
Rot. Bonds

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

4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401689) has the molecular formula C8H7BrN4OS and a molecular weight of 287.14 g/mol. Its IUPAC name is 4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401689
Molecular FormulaC8H7BrN4OS
Molecular Weight287.14 g/mol
Exact Mass285.95
IUPAC Name4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCn1nc(Br)c2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C8H7BrN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3
InChIKeyDNUWKLRDMUZPGR-UHFFFAOYSA-N
XLogP1.00
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-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-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401689) is 4-bromo-6-methyl-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-bromo-6-methyl-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-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cn1nc(Br)c2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is DNUWKLRDMUZPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4OS/c1-12-6-4(5(9)11-12)7(14)13-2-3-15-8(13)10-6/h2-3H2,1H3.
What are the key properties of 4-bromo-6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
4-bromo-6-methyl-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 287.14 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-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 22401689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).