3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C5H3N3S2 — CID 54511755

IUPAC3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESS=c1[nH]c2ncncc2s1
InChIInChI=1S/C5H3N3S2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9)
InChIKeyYJPYYMRXUYMSNH-UHFFFAOYSA-N
MW169.23 g/mol
LogP1.75
Rot. Bonds

About 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 54511755) has the molecular formula C5H3N3S2 and a molecular weight of 169.23 g/mol. Its IUPAC name is 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID54511755
Molecular FormulaC5H3N3S2
Molecular Weight169.23 g/mol
Exact Mass168.98
IUPAC Name3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESS=c1[nH]c2ncncc2s1
InChIInChI=1S/C5H3N3S2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9)
InChIKeyYJPYYMRXUYMSNH-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 54511755) is 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is S=c1[nH]c2ncncc2s1.
What is the InChIKey of 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is YJPYYMRXUYMSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3S2/c9-5-8-4-3(10-5)1-6-2-7-4/h1-2H,(H,6,7,8,9).
What are the key properties of 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 169.23 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 54511755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).