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

C23H26N2O4S — CID 46506367

IUPACdimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4S/c1-28-21(26)18-8-9-19(22(27)29-2)20(15-18)24-23(30)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,24,30)
InChIKeyBCTGXPXCQDTBMR-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.91
Rot. Bonds5

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

dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (PubChem CID 46506367) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
PubChem CID46506367
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namedimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C23H26N2O4S/c1-28-21(26)18-8-9-19(22(27)29-2)20(15-18)24-23(30)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,24,30)
InChIKeyBCTGXPXCQDTBMR-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952167
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 2974471
methyl 2-[[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]amino]benzoate
CID 109032522
4-benzyl-N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19654170
dimethyl 2-[[benzyl(methyl)carbamothioyl]amino]benzene-1,4-dicarboxylate
CID 46506395
methyl 4-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]oxybenzoate
CID 18096879
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzene-1,4-dicarboxylate
CID 40720432
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (CID 46506367) is dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is BCTGXPXCQDTBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-28-21(26)18-8-9-19(22(27)29-2)20(15-18)24-23(30)25-12-10-17(11-13-25)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,24,30).
What are the key properties of dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 46506367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).