2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine

C8H12N4O2S2 — CID 60705290

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O2S2/c9-6-3-7(10)12-8(11-6)15-5-1-2-16(13,14)4-5/h3,5H,1-2,4H2,(H4,9,10,11,12)
InChIKeyHAXCGUGWHCNDLB-UHFFFAOYSA-N
MW260.34 g/mol
LogP-0.08
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine

2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine (PubChem CID 60705290) has the molecular formula C8H12N4O2S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine
PubChem CID60705290
Molecular FormulaC8H12N4O2S2
Molecular Weight260.34 g/mol
Exact Mass260.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C8H12N4O2S2/c9-6-3-7(10)12-8(11-6)15-5-1-2-16(13,14)4-5/h3,5H,1-2,4H2,(H4,9,10,11,12)
InChIKeyHAXCGUGWHCNDLB-UHFFFAOYSA-N
XLogP-0.08
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine (CID 60705290) is 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(SC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is HAXCGUGWHCNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S2/c9-6-3-7(10)12-8(11-6)15-5-1-2-16(13,14)4-5/h3,5H,1-2,4H2,(H4,9,10,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine?
2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 260.34 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 60705290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).