CID 69308828

C8H6N4Na2O2S — CID 69308828

IUPAC—
SMILESO=C(O)c1ccc(-n2[nH]nnc2=S)cc1.[Na].[Na]
InChIInChI=1S/C8H6N4O2S.2Na/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12;;/h1-4H,(H,13,14)(H,9,11,15);;
InChIKeyYGBWYZBRFNSSLG-UHFFFAOYSA-N
MW268.21 g/mol
LogP0.26
Rot. Bonds2

About CID 69308828

CID 69308828 (PubChem CID 69308828) has the molecular formula C8H6N4Na2O2S and a molecular weight of 268.21 g/mol.

Molecular Properties

Compound NameCID 69308828
PubChem CID69308828
Molecular FormulaC8H6N4Na2O2S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name—
SMILESO=C(O)c1ccc(-n2[nH]nnc2=S)cc1.[Na].[Na]
InChIInChI=1S/C8H6N4O2S.2Na/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12;;/h1-4H,(H,13,14)(H,9,11,15);;
InChIKeyYGBWYZBRFNSSLG-UHFFFAOYSA-N
XLogP0.26
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 69308828?
The IUPAC name of CID 69308828 (CID 69308828) is not available.
What is the SMILES notation for CID 69308828?
The canonical SMILES for CID 69308828 is O=C(O)c1ccc(-n2[nH]nnc2=S)cc1.[Na].[Na].
What is the InChIKey of CID 69308828?
The InChIKey is YGBWYZBRFNSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2S.2Na/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12;;/h1-4H,(H,13,14)(H,9,11,15);;.
What are the key properties of CID 69308828?
CID 69308828 has a molecular weight of 268.21 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69308828 is sourced from PubChem (CID 69308828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).