5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one

C11H12F4N3OS+ — CID 57105012

IUPAC5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one
SMILESCCC[N+]1(c2c(F)c(F)nc(F)c2F)SN(C)CC1=O
InChIInChI=1S/C11H12F4N3OS/c1-3-4-18(6(19)5-17(2)20-18)9-7(12)10(14)16-11(15)8(9)13/h3-5H2,1-2H3/q+1
InChIKeyWQZLCQUUQGGUBS-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.39
Rot. Bonds3

About 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one

5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one (PubChem CID 57105012) has the molecular formula C11H12F4N3OS+ and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one.

Molecular Properties

Compound Name5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one
PubChem CID57105012
Molecular FormulaC11H12F4N3OS+
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one
SMILESCCC[N+]1(c2c(F)c(F)nc(F)c2F)SN(C)CC1=O
InChIInChI=1S/C11H12F4N3OS/c1-3-4-18(6(19)5-17(2)20-18)9-7(12)10(14)16-11(15)8(9)13/h3-5H2,1-2H3/q+1
InChIKeyWQZLCQUUQGGUBS-UHFFFAOYSA-N
XLogP2.39
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-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 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one?
The IUPAC name of 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one (CID 57105012) is 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one.
What is the SMILES notation for 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one?
The canonical SMILES for 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one is CCC[N+]1(c2c(F)c(F)nc(F)c2F)SN(C)CC1=O.
What is the InChIKey of 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one?
The InChIKey is WQZLCQUUQGGUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N3OS/c1-3-4-18(6(19)5-17(2)20-18)9-7(12)10(14)16-11(15)8(9)13/h3-5H2,1-2H3/q+1.
What are the key properties of 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one?
5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one has a molecular weight of 310.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propyl-2-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,2,5-thiadiazolidin-2-ium-3-one is sourced from PubChem (CID 57105012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).