12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

C8H6N4OS — CID 17028460

IUPAC12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESC=C1CSc2nc(=O)c3cn[nH]c3n21
InChIInChI=1S/C8H6N4OS/c1-4-3-14-8-10-7(13)5-2-9-11-6(5)12(4)8/h2H,1,3H2,(H,9,11)
InChIKeyGBUXIVHNYNUGRN-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.70
Rot. Bonds

About 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (PubChem CID 17028460) has the molecular formula C8H6N4OS and a molecular weight of 206.23 g/mol. Its IUPAC name is 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.

Molecular Properties

Compound Name12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
PubChem CID17028460
Molecular FormulaC8H6N4OS
Molecular Weight206.23 g/mol
Exact Mass206.03
IUPAC Name12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESC=C1CSc2nc(=O)c3cn[nH]c3n21
InChIInChI=1S/C8H6N4OS/c1-4-3-14-8-10-7(13)5-2-9-11-6(5)12(4)8/h2H,1,3H2,(H,9,11)
InChIKeyGBUXIVHNYNUGRN-UHFFFAOYSA-N
XLogP0.70
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The IUPAC name of 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (CID 17028460) is 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.
What is the SMILES notation for 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The canonical SMILES for 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is C=C1CSc2nc(=O)c3cn[nH]c3n21.
What is the InChIKey of 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The InChIKey is GBUXIVHNYNUGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4OS/c1-4-3-14-8-10-7(13)5-2-9-11-6(5)12(4)8/h2H,1,3H2,(H,9,11).
What are the key properties of 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one has a molecular weight of 206.23 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylidene-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is sourced from PubChem (CID 17028460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).