dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate

C17H22N2O4S — CID 12005402

IUPACdimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1
InChIInChI=1S/C17H22N2O4S/c1-11-5-4-8-19(10-11)17(24)18-14-9-12(15(20)22-2)6-7-13(14)16(21)23-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,24)
InChIKeyIDSJCUTUFIJKLA-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.69
Rot. Bonds3

About dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (PubChem CID 12005402) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
PubChem CID12005402
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namedimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1
InChIInChI=1S/C17H22N2O4S/c1-11-5-4-8-19(10-11)17(24)18-14-9-12(15(20)22-2)6-7-13(14)16(21)23-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,24)
InChIKeyIDSJCUTUFIJKLA-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (CID 12005402) is dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1.
What is the InChIKey of dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is IDSJCUTUFIJKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-5-4-8-19(10-11)17(24)18-14-9-12(15(20)22-2)6-7-13(14)16(21)23-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,24).
What are the key properties of dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-methylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 12005402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).