1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide

C12H15N3OS2 — CID 5389055

IUPAC1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1
InChIInChI=1S/C12H15N3OS2/c1-12(2)10(14(3)11(17)18-12)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-
InChIKeyMKDROKHEDALTEZ-NVNXTCNLSA-N
MW281.41 g/mol
LogP2.08
Rot. Bonds2

About 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide

1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (PubChem CID 5389055) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.

Molecular Properties

Compound Name1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
PubChem CID5389055
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide
SMILESCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1
InChIInChI=1S/C12H15N3OS2/c1-12(2)10(14(3)11(17)18-12)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-
InChIKeyMKDROKHEDALTEZ-NVNXTCNLSA-N
XLogP2.08
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The IUPAC name of 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide (CID 5389055) is 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide.
What is the SMILES notation for 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The canonical SMILES for 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is CN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
The InChIKey is MKDROKHEDALTEZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-12(2)10(14(3)11(17)18-12)15(16)8-9-5-4-6-13-7-9/h4-8,10H,1-3H3/b15-8-.
What are the key properties of 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide?
1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide has a molecular weight of 281.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-N-(3,5,5-trimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)methanimine oxide is sourced from PubChem (CID 5389055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).