methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate

C21H20N2O2S2 — CID 46506384

IUPACmethyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2O2S2/c1-25-20(24)19-18(12-13-27-19)22-21(26)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,22,26)
InChIKeyCJVKRTYYZAOZPK-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.93
Rot. Bonds6

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

methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 46506384) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID46506384
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Namemethyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H20N2O2S2/c1-25-20(24)19-18(12-13-27-19)22-21(26)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,22,26)
InChIKeyCJVKRTYYZAOZPK-UHFFFAOYSA-N
XLogP4.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.93
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 3-(2-phenylethoxycarbonylamino)thiophene-2-carboxylate
CID 155931722
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 2-[(3-aminothiophene-2-carbonyl)-benzylamino]acetate
CID 61109705
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[(2-bromo-2-phenylacetyl)amino]thiophene-2-carboxylate
CID 69190587

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate (CID 46506384) is methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is CJVKRTYYZAOZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-25-20(24)19-18(12-13-27-19)22-21(26)23(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,22,26).
What are the key properties of methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate?
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 46506384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).