[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate

C19H27N3O2S2 — CID 8967304

IUPAC[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C19H27N3O2S2/c1-14-5-4-10-22(11-14)19(25)26-13-17(23)21(3)12-15-6-8-16(9-7-15)18(24)20-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyUKTPSWOQPPVGBD-CQSZACIVSA-N
MW393.58 g/mol
LogP2.75
Rot. Bonds5

About [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate

[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate (PubChem CID 8967304) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
PubChem CID8967304
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C19H27N3O2S2/c1-14-5-4-10-22(11-14)19(25)26-13-17(23)21(3)12-15-6-8-16(9-7-15)18(24)20-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,24)/t14-/m1/s1
InChIKeyUKTPSWOQPPVGBD-CQSZACIVSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate (CID 8967304) is [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate is CNC(=O)c1ccc(CN(C)C(=O)CSC(=S)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
The InChIKey is UKTPSWOQPPVGBD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-14-5-4-10-22(11-14)19(25)26-13-17(23)21(3)12-15-6-8-16(9-7-15)18(24)20-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,24)/t14-/m1/s1.
What are the key properties of [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate?
[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate has a molecular weight of 393.58 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-2-oxoethyl] (3R)-3-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 8967304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).