methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate

C28H26N2O2S2 — CID 19653564

IUPACmethyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26N2O2S2/c1-32-27(31)25-18-24(17-21-11-5-2-6-12-21)34-26(25)29-28(33)30(19-22-13-7-3-8-14-22)20-23-15-9-4-10-16-23/h2-16,18H,17,19-20H2,1H3,(H,29,33)
InChIKeyXTDZHEGMJZCWCZ-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.52
Rot. Bonds8

About methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19653564) has the molecular formula C28H26N2O2S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19653564
Molecular FormulaC28H26N2O2S2
Molecular Weight486.66 g/mol
Exact Mass486.14
IUPAC Namemethyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H26N2O2S2/c1-32-27(31)25-18-24(17-21-11-5-2-6-12-21)34-26(25)29-28(33)30(19-22-13-7-3-8-14-22)20-23-15-9-4-10-16-23/h2-16,18H,17,19-20H2,1H3,(H,29,33)
InChIKeyXTDZHEGMJZCWCZ-UHFFFAOYSA-N
XLogP6.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.52
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 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680143
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-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-3-carboxylate
CID 67077772
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-benzyl-2-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]thiophene-3-carboxylate
CID 2167894

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate (CID 19653564) is methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is XTDZHEGMJZCWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2S2/c1-32-27(31)25-18-24(17-21-11-5-2-6-12-21)34-26(25)29-28(33)30(19-22-13-7-3-8-14-22)20-23-15-9-4-10-16-23/h2-16,18H,17,19-20H2,1H3,(H,29,33).
What are the key properties of methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19653564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).