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

C8H12N4O2S2 — CID 83084446

IUPAC4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O2S2/c1-15-8-11-6(10-7(9)12-8)5-2-3-16(13,14)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyPBMHUSNSYMFDQN-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.08
Rot. Bonds2

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

4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine (PubChem CID 83084446) has the molecular formula C8H12N4O2S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
PubChem CID83084446
Molecular FormulaC8H12N4O2S2
Molecular Weight260.34 g/mol
Exact Mass260.04
IUPAC Name4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O2S2/c1-15-8-11-6(10-7(9)12-8)5-2-3-16(13,14)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyPBMHUSNSYMFDQN-UHFFFAOYSA-N
XLogP0.08
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine (CID 83084446) is 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine is CSc1nc(N)nc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The InChIKey is PBMHUSNSYMFDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S2/c1-15-8-11-6(10-7(9)12-8)5-2-3-16(13,14)4-5/h5H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine has a molecular weight of 260.34 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 83084446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).