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

C22H22N2O2S2 — CID 19649801

IUPACmethyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C22H22N2O2S2/c1-15(17-11-7-4-8-12-17)23-22(27)24-20-19(21(25)26-2)14-18(28-20)13-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,23,24,27)
InChIKeySGJQRIVGSCKQLQ-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.17
Rot. Bonds6

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

methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19649801) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19649801
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Namemethyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)c1ccccc1
InChIInChI=1S/C22H22N2O2S2/c1-15(17-11-7-4-8-12-17)23-22(27)24-20-19(21(25)26-2)14-18(28-20)13-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,23,24,27)
InChIKeySGJQRIVGSCKQLQ-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.17
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-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036
methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676080
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate (CID 19649801) is methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NC(C)c1ccccc1.
What is the InChIKey of methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is SGJQRIVGSCKQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-15(17-11-7-4-8-12-17)23-22(27)24-20-19(21(25)26-2)14-18(28-20)13-16-9-5-3-6-10-16/h3-12,14-15H,13H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19649801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).