ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate

C20H24N2O2S2 — CID 19653704

IUPACethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H24N2O2S2/c1-3-24-19(23)17-16(15-10-6-4-7-11-15)14(2)26-18(17)21-20(25)22-12-8-5-9-13-22/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,21,25)
InChIKeyXYBKOTKJCBIHCR-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.08
Rot. Bonds4

About ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate

ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate (PubChem CID 19653704) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
PubChem CID19653704
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Nameethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C20H24N2O2S2/c1-3-24-19(23)17-16(15-10-6-4-7-11-15)14(2)26-18(17)21-20(25)22-12-8-5-9-13-22/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,21,25)
InChIKeyXYBKOTKJCBIHCR-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
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

methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2954269
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate (CID 19653704) is ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
The InChIKey is XYBKOTKJCBIHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-3-24-19(23)17-16(15-10-6-4-7-11-15)14(2)26-18(17)21-20(25)22-12-8-5-9-13-22/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3,(H,21,25).
What are the key properties of ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate?
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).