(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide

C13H20N4OS — CID 171517645

IUPAC(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
SMILES[H]/N=C/c1cc(/C=N/[S@](=O)C(C)(C)C)ncc1NCC
InChIInChI=1S/C13H20N4OS/c1-5-15-12-9-16-11(6-10(12)7-14)8-17-19(18)13(2,3)4/h6-9,14-15H,5H2,1-4H3/b14-7+,17-8+/t19-/m1/s1
InChIKeyCLMMEOHQCFFOFE-YKQZDGGASA-N
MW280.40 g/mol
LogP2.39
Rot. Bonds5

About (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 171517645) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID171517645
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide
SMILES[H]/N=C/c1cc(/C=N/[S@](=O)C(C)(C)C)ncc1NCC
InChIInChI=1S/C13H20N4OS/c1-5-15-12-9-16-11(6-10(12)7-14)8-17-19(18)13(2,3)4/h6-9,14-15H,5H2,1-4H3/b14-7+,17-8+/t19-/m1/s1
InChIKeyCLMMEOHQCFFOFE-YKQZDGGASA-N
XLogP2.39
TPSA78.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide (CID 171517645) is (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide is [H]/N=C/c1cc(/C=N/[S@](=O)C(C)(C)C)ncc1NCC.
What is the InChIKey of (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is CLMMEOHQCFFOFE-YKQZDGGASA-N. The full InChI is InChI=1S/C13H20N4OS/c1-5-15-12-9-16-11(6-10(12)7-14)8-17-19(18)13(2,3)4/h6-9,14-15H,5H2,1-4H3/b14-7+,17-8+/t19-/m1/s1.
What are the key properties of (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 280.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[5-(ethylamino)-4-methanimidoyl-2-pyridinyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 171517645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).