4-methyl-5-pyrimidin-5-yldithiole-3-thione

C8H6N2S3 — CID 13494211

IUPAC4-methyl-5-pyrimidin-5-yldithiole-3-thione
SMILESCc1c(-c2cncnc2)ssc1=S
InChIInChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-2-9-4-10-3-6/h2-4H,1H3
InChIKeySWTVQYPBOXUOEO-UHFFFAOYSA-N
MW226.35 g/mol
LogP3.30
Rot. Bonds1

About 4-methyl-5-pyrimidin-5-yldithiole-3-thione

4-methyl-5-pyrimidin-5-yldithiole-3-thione (PubChem CID 13494211) has the molecular formula C8H6N2S3 and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-methyl-5-pyrimidin-5-yldithiole-3-thione.

Molecular Properties

Compound Name4-methyl-5-pyrimidin-5-yldithiole-3-thione
PubChem CID13494211
Molecular FormulaC8H6N2S3
Molecular Weight226.35 g/mol
Exact Mass225.97
IUPAC Name4-methyl-5-pyrimidin-5-yldithiole-3-thione
SMILESCc1c(-c2cncnc2)ssc1=S
InChIInChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-2-9-4-10-3-6/h2-4H,1H3
InChIKeySWTVQYPBOXUOEO-UHFFFAOYSA-N
XLogP3.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 53.30
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-methyl-5-pyrimidin-5-yldithiole-3-thione?
The IUPAC name of 4-methyl-5-pyrimidin-5-yldithiole-3-thione (CID 13494211) is 4-methyl-5-pyrimidin-5-yldithiole-3-thione.
What is the SMILES notation for 4-methyl-5-pyrimidin-5-yldithiole-3-thione?
The canonical SMILES for 4-methyl-5-pyrimidin-5-yldithiole-3-thione is Cc1c(-c2cncnc2)ssc1=S.
What is the InChIKey of 4-methyl-5-pyrimidin-5-yldithiole-3-thione?
The InChIKey is SWTVQYPBOXUOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-2-9-4-10-3-6/h2-4H,1H3.
What are the key properties of 4-methyl-5-pyrimidin-5-yldithiole-3-thione?
4-methyl-5-pyrimidin-5-yldithiole-3-thione has a molecular weight of 226.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pyrimidin-5-yldithiole-3-thione is sourced from PubChem (CID 13494211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).