2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C6H6N4OS2 — CID 16768329

IUPAC2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCNc1nc2[nH]c(=S)[nH]c(=O)c2s1
InChIInChI=1S/C6H6N4OS2/c1-7-6-9-3-2(13-6)4(11)10-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKeyGWBHHYRNIPBOBG-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.08
Rot. Bonds1

About 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 16768329) has the molecular formula C6H6N4OS2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID16768329
Molecular FormulaC6H6N4OS2
Molecular Weight214.27 g/mol
Exact Mass214.00
IUPAC Name2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCNc1nc2[nH]c(=S)[nH]c(=O)c2s1
InChIInChI=1S/C6H6N4OS2/c1-7-6-9-3-2(13-6)4(11)10-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKeyGWBHHYRNIPBOBG-UHFFFAOYSA-N
XLogP1.08
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
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 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 16768329) is 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CNc1nc2[nH]c(=S)[nH]c(=O)c2s1.
What is the InChIKey of 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GWBHHYRNIPBOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS2/c1-7-6-9-3-2(13-6)4(11)10-5(12)8-3/h1H3,(H3,7,8,9,10,11,12).
What are the key properties of 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 214.27 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 16768329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).