methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate

C21H26N2O2S2 — CID 19654039

IUPACmethyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C(C)CCCC1C
InChIInChI=1S/C21H26N2O2S2/c1-14-8-7-9-15(2)23(14)21(26)22-19-18(20(24)25-3)13-17(27-19)12-16-10-5-4-6-11-16/h4-6,10-11,13-15H,7-9,12H2,1-3H3,(H,22,26)
InChIKeyDABRKKWVMFZGKH-UHFFFAOYSA-N
MW402.59 g/mol
LogP5.09
Rot. Bonds4

About methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate

methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 19654039) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID19654039
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Namemethyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C(C)CCCC1C
InChIInChI=1S/C21H26N2O2S2/c1-14-8-7-9-15(2)23(14)21(26)22-19-18(20(24)25-3)13-17(27-19)12-16-10-5-4-6-11-16/h4-6,10-11,13-15H,7-9,12H2,1-3H3,(H,22,26)
InChIKeyDABRKKWVMFZGKH-UHFFFAOYSA-N
XLogP5.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
methyl 5-benzyl-2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)thiophene-3-carboxylate
CID 19686790
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655411
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 19654039) is methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C(C)CCCC1C.
What is the InChIKey of methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is DABRKKWVMFZGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-14-8-7-9-15(2)23(14)21(26)22-19-18(20(24)25-3)13-17(27-19)12-16-10-5-4-6-11-16/h4-6,10-11,13-15H,7-9,12H2,1-3H3,(H,22,26).
What are the key properties of methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 402.59 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19654039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).