ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

C22H28N2O2S2 — CID 27525290

IUPACethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H28N2O2S2/c1-4-26-21(25)19-12-18(11-17-8-6-5-7-9-17)28-20(19)23-22(27)24-13-15(2)10-16(3)14-24/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3,(H,23,27)/t15-,16+
InChIKeyVDEGZFHCLSXFHT-IYBDPMFKSA-N
MW416.61 g/mol
LogP5.19
Rot. Bonds5

About ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 27525290) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID27525290
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Nameethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H28N2O2S2/c1-4-26-21(25)19-12-18(11-17-8-6-5-7-9-17)28-20(19)23-22(27)24-13-15(2)10-16(3)14-24/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3,(H,23,27)/t15-,16+
InChIKeyVDEGZFHCLSXFHT-IYBDPMFKSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
CID 40646186

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 27525290) is ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is VDEGZFHCLSXFHT-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-4-26-21(25)19-12-18(11-17-8-6-5-7-9-17)28-20(19)23-22(27)24-13-15(2)10-16(3)14-24/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3,(H,23,27)/t15-,16+.
What are the key properties of ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27525290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).