1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one

C11H10N4OS2 — CID 54246689

IUPAC1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncccn1)CSc1ncccn1
InChIInChI=1S/C11H10N4OS2/c16-9(7-17-10-12-3-1-4-13-10)8-18-11-14-5-2-6-15-11/h1-6H,7-8H2
InChIKeyQTTIZNAYZYOBGV-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.72
Rot. Bonds6

About 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one

1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one (PubChem CID 54246689) has the molecular formula C11H10N4OS2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one
PubChem CID54246689
Molecular FormulaC11H10N4OS2
Molecular Weight278.36 g/mol
Exact Mass278.03
IUPAC Name1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1ncccn1)CSc1ncccn1
InChIInChI=1S/C11H10N4OS2/c16-9(7-17-10-12-3-1-4-13-10)8-18-11-14-5-2-6-15-11/h1-6H,7-8H2
InChIKeyQTTIZNAYZYOBGV-UHFFFAOYSA-N
XLogP1.72
TPSA68.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one 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 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one (CID 54246689) is 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one is O=C(CSc1ncccn1)CSc1ncccn1.
What is the InChIKey of 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one?
The InChIKey is QTTIZNAYZYOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS2/c16-9(7-17-10-12-3-1-4-13-10)8-18-11-14-5-2-6-15-11/h1-6H,7-8H2.
What are the key properties of 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one?
1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one has a molecular weight of 278.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(pyrimidin-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 54246689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).