sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide

C16H12N4NaOS2+ — CID 21144896

IUPACsodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide
SMILESO=NNc1ncc(Sc2ccccc2)nc1Sc1ccccc1.[Na+]
InChIInChI=1S/C16H12N4OS2.Na/c21-20-19-15-16(23-13-9-5-2-6-10-13)18-14(11-17-15)22-12-7-3-1-4-8-12;/h1-11H,(H,17,19,21);/q;+1
InChIKeyIMQZAOCDKBSBPE-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.88
Rot. Bonds6

About sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide

sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide (PubChem CID 21144896) has the molecular formula C16H12N4NaOS2+ and a molecular weight of 363.42 g/mol. Its IUPAC name is sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide.

Molecular Properties

Compound Namesodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide
PubChem CID21144896
Molecular FormulaC16H12N4NaOS2+
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Namesodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide
SMILESO=NNc1ncc(Sc2ccccc2)nc1Sc1ccccc1.[Na+]
InChIInChI=1S/C16H12N4OS2.Na/c21-20-19-15-16(23-13-9-5-2-6-10-13)18-14(11-17-15)22-12-7-3-1-4-8-12;/h1-11H,(H,17,19,21);/q;+1
InChIKeyIMQZAOCDKBSBPE-UHFFFAOYSA-N
XLogP1.88
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide?
The IUPAC name of sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide (CID 21144896) is sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide.
What is the SMILES notation for sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide?
The canonical SMILES for sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide is O=NNc1ncc(Sc2ccccc2)nc1Sc1ccccc1.[Na+].
What is the InChIKey of sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide?
The InChIKey is IMQZAOCDKBSBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2.Na/c21-20-19-15-16(23-13-9-5-2-6-10-13)18-14(11-17-15)22-12-7-3-1-4-8-12;/h1-11H,(H,17,19,21);/q;+1.
What are the key properties of sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide?
sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide has a molecular weight of 363.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3,5-bis(phenylsulfanyl)pyrazin-2-yl]nitrous amide is sourced from PubChem (CID 21144896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).