methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate

C17H20N2O2S2 — CID 17298672

IUPACmethyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccccc2)s1
InChIInChI=1S/C17H20N2O2S2/c1-4-13-10-14(16(20)21-3)15(23-13)19-17(22)18-11(2)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPDSIURSBYZNIOQ-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.14
Rot. Bonds5

About methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 17298672) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID17298672
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Namemethyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccccc2)s1
InChIInChI=1S/C17H20N2O2S2/c1-4-13-10-14(16(20)21-3)15(23-13)19-17(22)18-11(2)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPDSIURSBYZNIOQ-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 2-[1-(1,3-benzodioxol-5-yl)ethylcarbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17268138
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate (CID 17298672) is methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccccc2)s1.
What is the InChIKey of methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is PDSIURSBYZNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-4-13-10-14(16(20)21-3)15(23-13)19-17(22)18-11(2)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 17298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).