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

C19H24N2O6S — CID 2974471

IUPACdimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)C1
InChIInChI=1S/C19H24N2O6S/c1-4-27-17(23)13-6-5-9-21(11-13)19(28)20-15-10-12(16(22)25-2)7-8-14(15)18(24)26-3/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,20,28)
InChIKeySFPHAMCVJFOBCA-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.23
Rot. Bonds5

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

dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (PubChem CID 2974471) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
PubChem CID2974471
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namedimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)C1
InChIInChI=1S/C19H24N2O6S/c1-4-27-17(23)13-6-5-9-21(11-13)19(28)20-15-10-12(16(22)25-2)7-8-14(15)18(24)26-3/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,20,28)
InChIKeySFPHAMCVJFOBCA-UHFFFAOYSA-N
XLogP2.23
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl (3R)-1-[(2-chloro-5-methoxy-4-methoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94166149
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
dimethyl 2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 108521058
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate (CID 2974471) is dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is CCOC(=O)C1CCCN(C(=S)Nc2cc(C(=O)OC)ccc2C(=O)OC)C1.
What is the InChIKey of dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is SFPHAMCVJFOBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-4-27-17(23)13-6-5-9-21(11-13)19(28)20-15-10-12(16(22)25-2)7-8-14(15)18(24)26-3/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,20,28).
What are the key properties of dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).