[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate

C17H24N2OS2 — CID 5114026

IUPAC[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccccc1NC(=O)CCSC(=S)N1CCC(C)CC1
InChIInChI=1S/C17H24N2OS2/c1-13-7-10-19(11-8-13)17(21)22-12-9-16(20)18-15-6-4-3-5-14(15)2/h3-6,13H,7-12H2,1-2H3,(H,18,20)
InChIKeyQSKWCDZWPDPRNO-UHFFFAOYSA-N
MW336.53 g/mol
LogP4.07
Rot. Bonds4

About [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate

[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 5114026) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
PubChem CID5114026
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
SMILESCc1ccccc1NC(=O)CCSC(=S)N1CCC(C)CC1
InChIInChI=1S/C17H24N2OS2/c1-13-7-10-19(11-8-13)17(21)22-12-9-16(20)18-15-6-4-3-5-14(15)2/h3-6,13H,7-12H2,1-2H3,(H,18,20)
InChIKeyQSKWCDZWPDPRNO-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(2-methylanilino)-3-oxopropyl] 4-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
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
methyl 4-methyl-3-[[2-(4-methylpiperidine-1-carbothioyl)sulfanylacetyl]amino]benzoate
CID 9192903
N-(2-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 46366138
N-(2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 109007147
N-(2-methylphenyl)-1-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972398
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126269116
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
CID 4742360
3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7334329
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate (CID 5114026) is [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate is Cc1ccccc1NC(=O)CCSC(=S)N1CCC(C)CC1.
What is the InChIKey of [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is QSKWCDZWPDPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-13-7-10-19(11-8-13)17(21)22-12-9-16(20)18-15-6-4-3-5-14(15)2/h3-6,13H,7-12H2,1-2H3,(H,18,20).
What are the key properties of [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate?
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 336.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 5114026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).