methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate

C20H22N2O4S — CID 19188236

IUPACmethyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(2)16-6-4-5-7-17(16)26-12-18(23)22-20(27)21-15-10-8-14(9-11-15)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27)
InChIKeyBNCVSDBYVBLETN-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.49
Rot. Bonds6

About methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate

methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 19188236) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID19188236
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-13(2)16-6-4-5-7-17(16)26-12-18(23)22-20(27)21-15-10-8-14(9-11-15)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27)
InChIKeyBNCVSDBYVBLETN-UHFFFAOYSA-N
XLogP3.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188229
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
N-(butylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188311
N-(cyclohexylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188194
N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188192
N-[(4-acetylphenyl)carbamothioyl]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5118567
methyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175752

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate (CID 19188236) is methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C(C)C)cc1.
What is the InChIKey of methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is BNCVSDBYVBLETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13(2)16-6-4-5-7-17(16)26-12-18(23)22-20(27)21-15-10-8-14(9-11-15)19(24)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,23,27).
What are the key properties of methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate?
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 386.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 19188236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).