[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate

C27H40N4OS — CID 146292456

IUPAC[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate
SMILES[H]/N=C(/CC1CC(C)(C)NC(C)(C)C1)S/C(=N/[H])c1ccc(C(/C=C\N(C)C)=C/C=C)cc1OC
InChIInChI=1S/C27H40N4OS/c1-9-10-20(13-14-31(6)7)21-11-12-22(23(16-21)32-8)25(29)33-24(28)15-19-17-26(2,3)30-27(4,5)18-19/h9-14,16,19,28-30H,1,15,17-18H2,2-8H3/b14-13-,20-10+,28-24-,29-25+
InChIKeyIEBZMNOXRFWRJB-LAQFHYCZSA-N
MW468.71 g/mol
LogP6.32
Rot. Bonds8

About [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate

[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate (PubChem CID 146292456) has the molecular formula C27H40N4OS and a molecular weight of 468.71 g/mol. Its IUPAC name is [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate.

Molecular Properties

Compound Name[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate
PubChem CID146292456
Molecular FormulaC27H40N4OS
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Name[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate
SMILES[H]/N=C(/CC1CC(C)(C)NC(C)(C)C1)S/C(=N/[H])c1ccc(C(/C=C\N(C)C)=C/C=C)cc1OC
InChIInChI=1S/C27H40N4OS/c1-9-10-20(13-14-31(6)7)21-11-12-22(23(16-21)32-8)25(29)33-24(28)15-19-17-26(2,3)30-27(4,5)18-19/h9-14,16,19,28-30H,1,15,17-18H2,2-8H3/b14-13-,20-10+,28-24-,29-25+
InChIKeyIEBZMNOXRFWRJB-LAQFHYCZSA-N
XLogP6.32
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate?
The IUPAC name of [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate (CID 146292456) is [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate.
What is the SMILES notation for [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate?
The canonical SMILES for [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate is [H]/N=C(/CC1CC(C)(C)NC(C)(C)C1)S/C(=N/[H])c1ccc(C(/C=C\N(C)C)=C/C=C)cc1OC.
What is the InChIKey of [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate?
The InChIKey is IEBZMNOXRFWRJB-LAQFHYCZSA-N. The full InChI is InChI=1S/C27H40N4OS/c1-9-10-20(13-14-31(6)7)21-11-12-22(23(16-21)32-8)25(29)33-24(28)15-19-17-26(2,3)30-27(4,5)18-19/h9-14,16,19,28-30H,1,15,17-18H2,2-8H3/b14-13-,20-10+,28-24-,29-25+.
What are the key properties of [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate?
[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate has a molecular weight of 468.71 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanimidoyl] 4-[(1Z,3E)-1-(dimethylamino)hexa-1,3,5-trien-3-yl]-2-methoxybenzenecarboximidothioate is sourced from PubChem (CID 146292456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).