1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one

C11H11N3OS — CID 62403612

IUPAC1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CCc2ccncc2)c(=S)[nH]1
InChIInChI=1S/C11H11N3OS/c15-10-4-8-14(11(16)13-10)7-3-9-1-5-12-6-2-9/h1-2,4-6,8H,3,7H2,(H,13,15,16)
InChIKeyDPVSTRTWHBAUAA-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.54
Rot. Bonds3

About 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one

1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403612) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62403612
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(CCc2ccncc2)c(=S)[nH]1
InChIInChI=1S/C11H11N3OS/c15-10-4-8-14(11(16)13-10)7-3-9-1-5-12-6-2-9/h1-2,4-6,8H,3,7H2,(H,13,15,16)
InChIKeyDPVSTRTWHBAUAA-UHFFFAOYSA-N
XLogP1.54
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.54
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 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one (CID 62403612) is 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one is O=c1ccn(CCc2ccncc2)c(=S)[nH]1.
What is the InChIKey of 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is DPVSTRTWHBAUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c15-10-4-8-14(11(16)13-10)7-3-9-1-5-12-6-2-9/h1-2,4-6,8H,3,7H2,(H,13,15,16).
What are the key properties of 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one?
1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 233.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).