[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate

C20H29N3O2S2 — CID 9319064

IUPAC[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C20H29N3O2S2/c1-14-7-8-16(3)17(10-14)21-18(24)12-22(4)19(25)13-27-20(26)23-9-5-6-15(2)11-23/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyAIJXXRIBQMQLAE-OAHLLOKOSA-N
MW407.61 g/mol
LogP3.45
Rot. Bonds5

About [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate (PubChem CID 9319064) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
PubChem CID9319064
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C20H29N3O2S2/c1-14-7-8-16(3)17(10-14)21-18(24)12-22(4)19(25)13-27-20(26)23-9-5-6-15(2)11-23/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyAIJXXRIBQMQLAE-OAHLLOKOSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
2-(4-acetylpiperazin-1-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9033807
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606885
N-(2,5-dimethylphenyl)-2-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109140395
[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
CID 8967304
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-[(2R,5S)-5-methyloxolan-2-yl]propanamide
CID 97218604
[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580904
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9319185
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17493433

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate (CID 9319064) is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate is Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)c1.
What is the InChIKey of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The InChIKey is AIJXXRIBQMQLAE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-14-7-8-16(3)17(10-14)21-18(24)12-22(4)19(25)13-27-20(26)23-9-5-6-15(2)11-23/h7-8,10,15H,5-6,9,11-13H2,1-4H3,(H,21,24)/t15-/m1/s1.
What are the key properties of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate has a molecular weight of 407.61 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 9319064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).