dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate

C20H22N2O6S — CID 17322094

IUPACdimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NCCOc2ccccc2OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H22N2O6S/c1-25-16-6-4-5-7-17(16)28-9-8-21-20(29)22-15-11-13(18(23)26-2)10-14(12-15)19(24)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,22,29)
InChIKeyWCUUMBQLTLKJIV-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.63
Rot. Bonds8

About dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 17322094) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID17322094
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namedimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NCCOc2ccccc2OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H22N2O6S/c1-25-16-6-4-5-7-17(16)28-9-8-21-20(29)22-15-11-13(18(23)26-2)10-14(12-15)19(24)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,22,29)
InChIKeyWCUUMBQLTLKJIV-UHFFFAOYSA-N
XLogP2.63
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-(2-ethylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]thiourea
CID 17322071
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
4-[[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]benzoic acid
CID 52901811
ethyl 4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971489
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113099759
N-[2-methoxy-4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 55744137
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethylcarbamothioyl]prop-2-enamide
CID 2936829
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 36942712

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate (CID 17322094) is dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NCCOc2ccccc2OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is WCUUMBQLTLKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-25-16-6-4-5-7-17(16)28-9-8-21-20(29)22-15-11-13(18(23)26-2)10-14(12-15)19(24)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,21,22,29).
What are the key properties of dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17322094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).