4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione

C5H7N3S3 — CID 137491945

IUPAC4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione
SMILESCSc1nc(CS)[nH]c(=S)n1
InChIInChI=1S/C5H7N3S3/c1-11-5-7-3(2-9)6-4(10)8-5/h9H,2H2,1H3,(H,6,7,8,10)
InChIKeyLFTWQRZXVDSDPB-UHFFFAOYSA-N
MW205.33 g/mol
LogP1.69
Rot. Bonds2

About 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione

4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione (PubChem CID 137491945) has the molecular formula C5H7N3S3 and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione.

Molecular Properties

Compound Name4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione
PubChem CID137491945
Molecular FormulaC5H7N3S3
Molecular Weight205.33 g/mol
Exact Mass204.98
IUPAC Name4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione
SMILESCSc1nc(CS)[nH]c(=S)n1
InChIInChI=1S/C5H7N3S3/c1-11-5-7-3(2-9)6-4(10)8-5/h9H,2H2,1H3,(H,6,7,8,10)
InChIKeyLFTWQRZXVDSDPB-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione?
The IUPAC name of 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione (CID 137491945) is 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione.
What is the SMILES notation for 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione?
The canonical SMILES for 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione is CSc1nc(CS)[nH]c(=S)n1.
What is the InChIKey of 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione?
The InChIKey is LFTWQRZXVDSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S3/c1-11-5-7-3(2-9)6-4(10)8-5/h9H,2H2,1H3,(H,6,7,8,10).
What are the key properties of 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione?
4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione has a molecular weight of 205.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-(sulfanylmethyl)-1H-1,3,5-triazine-2-thione is sourced from PubChem (CID 137491945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).