ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate

C20H24N2O2S2 — CID 40575843

IUPACethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC[C@@H](C)C1
InChIInChI=1S/C20H24N2O2S2/c1-3-24-19(23)16-12-17(15-9-5-4-6-10-15)26-18(16)21-20(25)22-11-7-8-14(2)13-22/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeySGXNIGUTWREWTA-CQSZACIVSA-N
MW388.56 g/mol
LogP5.02
Rot. Bonds4

About ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 40575843) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID40575843
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Nameethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC[C@@H](C)C1
InChIInChI=1S/C20H24N2O2S2/c1-3-24-19(23)16-12-17(15-9-5-4-6-10-15)26-18(16)21-20(25)22-11-7-8-14(2)13-22/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeySGXNIGUTWREWTA-CQSZACIVSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.02
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 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3279090
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3280591
ethyl 2-[2-[3-(hydroxymethyl)piperidin-1-yl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 112768859
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
tert-butyl 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 171651463
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate (CID 40575843) is ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC[C@@H](C)C1.
What is the InChIKey of ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is SGXNIGUTWREWTA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-3-24-19(23)16-12-17(15-9-5-4-6-10-15)26-18(16)21-20(25)22-11-7-8-14(2)13-22/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3,(H,21,25)/t14-/m1/s1.
What are the key properties of ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 40575843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).