[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C20H30N2O2S2 — CID 9192374

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C20H30N2O2S2/c1-14-8-10-22(11-9-14)19(25)26-13-18(23)21-16-12-15(20(2,3)4)6-7-17(16)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,21,23)
InChIKeyNGRLIMYXKUIHSQ-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.68
Rot. Bonds4

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 9192374) has the molecular formula C20H30N2O2S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID9192374
Molecular FormulaC20H30N2O2S2
Molecular Weight394.61 g/mol
Exact Mass394.17
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSC(=S)N1CCC(C)CC1
InChIInChI=1S/C20H30N2O2S2/c1-14-8-10-22(11-9-14)19(25)26-13-18(23)21-16-12-15(20(2,3)4)6-7-17(16)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,21,23)
InChIKeyNGRLIMYXKUIHSQ-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[2-(2,5-dimethoxyanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606979
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
N-(5-tert-butyl-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 7995313
N-(5-amino-2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 16784173
methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 9192374) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is COc1ccc(C(C)(C)C)cc1NC(=O)CSC(=S)N1CCC(C)CC1.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is NGRLIMYXKUIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S2/c1-14-8-10-22(11-9-14)19(25)26-13-18(23)21-16-12-15(20(2,3)4)6-7-17(16)24-5/h6-7,12,14H,8-11,13H2,1-5H3,(H,21,23).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 394.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 9192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).