(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate

C19H27FN4S — CID 144674624

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C/C=C(\N)c1ccc(/C(=N\[H])SC2CC(C)(C)NC(C)(C)C2)c(F)c1
InChIInChI=1S/C19H27FN4S/c1-18(2)10-13(11-19(3,4)24-18)25-17(23)14-6-5-12(9-15(14)20)16(22)7-8-21/h5-9,13,21,23-24H,10-11,22H2,1-4H3/b16-7-,21-8+,23-17+
InChIKeyWGSBABLVXOCTEW-IWODHBMKSA-N
MW362.52 g/mol
LogP4.14
Rot. Bonds4

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (PubChem CID 144674624) has the molecular formula C19H27FN4S and a molecular weight of 362.52 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
PubChem CID144674624
Molecular FormulaC19H27FN4S
Molecular Weight362.52 g/mol
Exact Mass362.19
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate
SMILES[H]/N=C/C=C(\N)c1ccc(/C(=N\[H])SC2CC(C)(C)NC(C)(C)C2)c(F)c1
InChIInChI=1S/C19H27FN4S/c1-18(2)10-13(11-19(3,4)24-18)25-17(23)14-6-5-12(9-15(14)20)16(22)7-8-21/h5-9,13,21,23-24H,10-11,22H2,1-4H3/b16-7-,21-8+,23-17+
InChIKeyWGSBABLVXOCTEW-IWODHBMKSA-N
XLogP4.14
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate (CID 144674624) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate is [H]/N=C/C=C(\N)c1ccc(/C(=N\[H])SC2CC(C)(C)NC(C)(C)C2)c(F)c1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?
The InChIKey is WGSBABLVXOCTEW-IWODHBMKSA-N. The full InChI is InChI=1S/C19H27FN4S/c1-18(2)10-13(11-19(3,4)24-18)25-17(23)14-6-5-12(9-15(14)20)16(22)7-8-21/h5-9,13,21,23-24H,10-11,22H2,1-4H3/b16-7-,21-8+,23-17+.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate has a molecular weight of 362.52 g/mol, XLogP of 4.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-1-amino-3-iminoprop-1-enyl]-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 144674624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).