[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate

C26H39N5OS — CID 142497862

IUPAC[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C(/C=C\C=O)=C/N(C)C)cc1C)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H39N5OS/c1-18-14-19(20(10-9-13-32)17-30(6)7)11-12-22(18)23(27)33-24(28)31(8)21-15-25(2,3)29-26(4,5)16-21/h9-14,17,21,27-29H,15-16H2,1-8H3/b10-9-,20-17+,27-23+,28-24-
InChIKeyXEKNYUNYFFSLMB-CHYOBYQVSA-N
MW469.70 g/mol
LogP4.89
Rot. Bonds6

About [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate

[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate (PubChem CID 142497862) has the molecular formula C26H39N5OS and a molecular weight of 469.70 g/mol. Its IUPAC name is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate.

Molecular Properties

Compound Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate
PubChem CID142497862
Molecular FormulaC26H39N5OS
Molecular Weight469.70 g/mol
Exact Mass469.29
IUPAC Name[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1ccc(C(/C=C\C=O)=C/N(C)C)cc1C)N(C)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C26H39N5OS/c1-18-14-19(20(10-9-13-32)17-30(6)7)11-12-22(18)23(27)33-24(28)31(8)21-15-25(2,3)29-26(4,5)16-21/h9-14,17,21,27-29H,15-16H2,1-8H3/b10-9-,20-17+,27-23+,28-24-
InChIKeyXEKNYUNYFFSLMB-CHYOBYQVSA-N
XLogP4.89
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate 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 [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate?
The IUPAC name of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate (CID 142497862) is [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate.
What is the SMILES notation for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate?
The canonical SMILES for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate is [H]/N=C(\S/C(=N/[H])c1ccc(C(/C=C\C=O)=C/N(C)C)cc1C)N(C)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate?
The InChIKey is XEKNYUNYFFSLMB-CHYOBYQVSA-N. The full InChI is InChI=1S/C26H39N5OS/c1-18-14-19(20(10-9-13-32)17-30(6)7)11-12-22(18)23(27)33-24(28)31(8)21-15-25(2,3)29-26(4,5)16-21/h9-14,17,21,27-29H,15-16H2,1-8H3/b10-9-,20-17+,27-23+,28-24-.
What are the key properties of [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate?
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate has a molecular weight of 469.70 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 4-[(1E,3Z)-1-(dimethylamino)-5-oxopenta-1,3-dien-2-yl]-2-methylbenzenecarboximidothioate is sourced from PubChem (CID 142497862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).