4-benzyl-5-pyrazin-2-yldithiole-3-thione

C14H10N2S3 — CID 127047422

IUPAC4-benzyl-5-pyrazin-2-yldithiole-3-thione
SMILESS=c1ssc(-c2cnccn2)c1Cc1ccccc1
InChIInChI=1S/C14H10N2S3/c17-14-11(8-10-4-2-1-3-5-10)13(18-19-14)12-9-15-6-7-16-12/h1-7,9H,8H2
InChIKeyYMIWZNLNTHRFIV-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.59
Rot. Bonds3

About 4-benzyl-5-pyrazin-2-yldithiole-3-thione

4-benzyl-5-pyrazin-2-yldithiole-3-thione (PubChem CID 127047422) has the molecular formula C14H10N2S3 and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-benzyl-5-pyrazin-2-yldithiole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-pyrazin-2-yldithiole-3-thione
PubChem CID127047422
Molecular FormulaC14H10N2S3
Molecular Weight302.45 g/mol
Exact Mass302.00
IUPAC Name4-benzyl-5-pyrazin-2-yldithiole-3-thione
SMILESS=c1ssc(-c2cnccn2)c1Cc1ccccc1
InChIInChI=1S/C14H10N2S3/c17-14-11(8-10-4-2-1-3-5-10)13(18-19-14)12-9-15-6-7-16-12/h1-7,9H,8H2
InChIKeyYMIWZNLNTHRFIV-UHFFFAOYSA-N
XLogP4.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzyl-5-pyrazin-2-yldithiole-3-thione?
The IUPAC name of 4-benzyl-5-pyrazin-2-yldithiole-3-thione (CID 127047422) is 4-benzyl-5-pyrazin-2-yldithiole-3-thione.
What is the SMILES notation for 4-benzyl-5-pyrazin-2-yldithiole-3-thione?
The canonical SMILES for 4-benzyl-5-pyrazin-2-yldithiole-3-thione is S=c1ssc(-c2cnccn2)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-pyrazin-2-yldithiole-3-thione?
The InChIKey is YMIWZNLNTHRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S3/c17-14-11(8-10-4-2-1-3-5-10)13(18-19-14)12-9-15-6-7-16-12/h1-7,9H,8H2.
What are the key properties of 4-benzyl-5-pyrazin-2-yldithiole-3-thione?
4-benzyl-5-pyrazin-2-yldithiole-3-thione has a molecular weight of 302.45 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-pyrazin-2-yldithiole-3-thione is sourced from PubChem (CID 127047422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).