4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline

C12H9N3S2 — CID 61370220

IUPAC4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline
SMILESNc1ccc(Sc2ncnc3ccsc23)cc1
InChIInChI=1S/C12H9N3S2/c13-8-1-3-9(4-2-8)17-12-11-10(5-6-16-11)14-7-15-12/h1-7H,13H2
InChIKeyKTJCJQGFZDTNKW-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.42
Rot. Bonds2

About 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline

4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline (PubChem CID 61370220) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline.

Molecular Properties

Compound Name4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline
PubChem CID61370220
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline
SMILESNc1ccc(Sc2ncnc3ccsc23)cc1
InChIInChI=1S/C12H9N3S2/c13-8-1-3-9(4-2-8)17-12-11-10(5-6-16-11)14-7-15-12/h1-7H,13H2
InChIKeyKTJCJQGFZDTNKW-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline?
The IUPAC name of 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline (CID 61370220) is 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline.
What is the SMILES notation for 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline?
The canonical SMILES for 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline is Nc1ccc(Sc2ncnc3ccsc23)cc1.
What is the InChIKey of 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline?
The InChIKey is KTJCJQGFZDTNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c13-8-1-3-9(4-2-8)17-12-11-10(5-6-16-11)14-7-15-12/h1-7H,13H2.
What are the key properties of 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline?
4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline has a molecular weight of 259.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thieno[3,2-d]pyrimidin-4-ylsulfanylaniline is sourced from PubChem (CID 61370220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).