4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine

C9H14N4O2S2 — CID 104518311

IUPAC4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C9H14N4O2S2/c1-16-9-12-7(11-8(10)13-9)6-4-2-3-5-17(6,14)15/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyPPYYWALURFPRMG-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.82
Rot. Bonds2

About 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine

4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine (PubChem CID 104518311) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
PubChem CID104518311
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C2CCCCS2(=O)=O)n1
InChIInChI=1S/C9H14N4O2S2/c1-16-9-12-7(11-8(10)13-9)6-4-2-3-5-17(6,14)15/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyPPYYWALURFPRMG-UHFFFAOYSA-N
XLogP0.82
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine (CID 104518311) is 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine is CSc1nc(N)nc(C2CCCCS2(=O)=O)n1.
What is the InChIKey of 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The InChIKey is PPYYWALURFPRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-16-9-12-7(11-8(10)13-9)6-4-2-3-5-17(6,14)15/h6H,2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine has a molecular weight of 274.37 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-2-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 104518311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).