methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H26N2O2S2 — CID 5155336

IUPACmethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCCCN1C(=S)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H26N2O2S2/c1-3-12-8-6-7-11-20(12)18(23)19-16-15(17(21)22-2)13-9-4-5-10-14(13)24-16/h12H,3-11H2,1-2H3,(H,19,23)
InChIKeyZUGDGUHXNLNAFP-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.37
Rot. Bonds3

About methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5155336) has the molecular formula C18H26N2O2S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5155336
Molecular FormulaC18H26N2O2S2
Molecular Weight366.55 g/mol
Exact Mass366.14
IUPAC Namemethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC1CCCCN1C(=S)Nc1sc2c(c1C(=O)OC)CCCC2
InChIInChI=1S/C18H26N2O2S2/c1-3-12-8-6-7-11-20(12)18(23)19-16-15(17(21)22-2)13-9-4-5-10-14(13)24-16/h12H,3-11H2,1-2H3,(H,19,23)
InChIKeyZUGDGUHXNLNAFP-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
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-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
methyl 2-[(2,6-dimethylmorpholine-4-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514177
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-(diethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652968
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40575835
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5155336) is methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC1CCCCN1C(=S)Nc1sc2c(c1C(=O)OC)CCCC2.
What is the InChIKey of methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZUGDGUHXNLNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S2/c1-3-12-8-6-7-11-20(12)18(23)19-16-15(17(21)22-2)13-9-4-5-10-14(13)24-16/h12H,3-11H2,1-2H3,(H,19,23).
What are the key properties of methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 366.55 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-[(2-ethylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).