7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide

C9H5N3O2S3 — CID 3511756

IUPAC7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C9H5N3O2S3/c10-6(13)5-7-11-8(14)4-3(1-2-16-4)12(7)9(15)17-5/h1-2H,(H2,10,13)(H,11,14)
InChIKeyAXRATJCFIRMDMQ-UHFFFAOYSA-N
MW283.36 g/mol
LogP1.73
Rot. Bonds1

About 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide

7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide (PubChem CID 3511756) has the molecular formula C9H5N3O2S3 and a molecular weight of 283.36 g/mol. Its IUPAC name is 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide.

Molecular Properties

Compound Name7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
PubChem CID3511756
Molecular FormulaC9H5N3O2S3
Molecular Weight283.36 g/mol
Exact Mass282.95
IUPAC Name7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide
SMILESNC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12
InChIInChI=1S/C9H5N3O2S3/c10-6(13)5-7-11-8(14)4-3(1-2-16-4)12(7)9(15)17-5/h1-2H,(H2,10,13)(H,11,14)
InChIKeyAXRATJCFIRMDMQ-UHFFFAOYSA-N
XLogP1.73
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The IUPAC name of 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide (CID 3511756) is 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide.
What is the SMILES notation for 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The canonical SMILES for 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide is NC(=O)c1sc(=S)n2c1[nH]c(=O)c1sccc12.
What is the InChIKey of 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
The InChIKey is AXRATJCFIRMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2S3/c10-6(13)5-7-11-8(14)4-3(1-2-16-4)12(7)9(15)17-5/h1-2H,(H2,10,13)(H,11,14).
What are the key properties of 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide?
7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide has a molecular weight of 283.36 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-10-carboxamide is sourced from PubChem (CID 3511756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).