3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione

C11H7N3S4 — CID 3004398

IUPAC3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione
SMILESS=c1[nH]c(=S)c2sc(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H7N3S4/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16)
InChIKeyLHPBLARKAFXYFQ-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.54
Rot. Bonds1

About 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione

3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione (PubChem CID 3004398) has the molecular formula C11H7N3S4 and a molecular weight of 309.47 g/mol. Its IUPAC name is 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione.

Molecular Properties

Compound Name3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione
PubChem CID3004398
Molecular FormulaC11H7N3S4
Molecular Weight309.47 g/mol
Exact Mass308.95
IUPAC Name3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione
SMILESS=c1[nH]c(=S)c2sc(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H7N3S4/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16)
InChIKeyLHPBLARKAFXYFQ-UHFFFAOYSA-N
XLogP4.54
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione?
The IUPAC name of 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione (CID 3004398) is 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione.
What is the SMILES notation for 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione?
The canonical SMILES for 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione is S=c1[nH]c(=S)c2sc(=S)n(-c3ccccc3)c2[nH]1.
What is the InChIKey of 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione?
The InChIKey is LHPBLARKAFXYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S4/c15-9-7-8(12-10(16)13-9)14(11(17)18-7)6-4-2-1-3-5-6/h1-5H,(H2,12,13,15,16).
What are the key properties of 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione?
3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione has a molecular weight of 309.47 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-2,5,7-trithione is sourced from PubChem (CID 3004398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).