methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C17H26N2O2S2 — CID 40576434

IUPACmethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2[C@H](C)CCC[C@H]2C)c1C(=O)OC
InChIInChI=1S/C17H26N2O2S2/c1-6-13-12(4)23-15(14(13)16(20)21-5)18-17(22)19-10(2)8-7-9-11(19)3/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyADPHLHFQCWEVEQ-GHMZBOCLSA-N
MW354.54 g/mol
LogP4.37
Rot. Bonds3

About methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 40576434) has the molecular formula C17H26N2O2S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID40576434
Molecular FormulaC17H26N2O2S2
Molecular Weight354.54 g/mol
Exact Mass354.14
IUPAC Namemethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)N2[C@H](C)CCC[C@H]2C)c1C(=O)OC
InChIInChI=1S/C17H26N2O2S2/c1-6-13-12(4)23-15(14(13)16(20)21-5)18-17(22)19-10(2)8-7-9-11(19)3/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m1/s1
InChIKeyADPHLHFQCWEVEQ-GHMZBOCLSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 27519278
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40575835
methyl 2-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 22197992
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27516466
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 40576434) is methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)N2[C@H](C)CCC[C@H]2C)c1C(=O)OC.
What is the InChIKey of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is ADPHLHFQCWEVEQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H26N2O2S2/c1-6-13-12(4)23-15(14(13)16(20)21-5)18-17(22)19-10(2)8-7-9-11(19)3/h10-11H,6-9H2,1-5H3,(H,18,22)/t10-,11-/m1/s1.
What are the key properties of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 40576434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).