methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

C17H16N2O4S — CID 692113

IUPACmethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-16(21)12-7-9-13(10-8-12)18-17(24)19-15(20)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,20,24)
InChIKeyMVFIEAIGEZCYMK-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.37
Rot. Bonds5

About methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (PubChem CID 692113) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
PubChem CID692113
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-16(21)12-7-9-13(10-8-12)18-17(24)19-15(20)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,20,24)
InChIKeyMVFIEAIGEZCYMK-UHFFFAOYSA-N
XLogP2.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-[(4-cyclohexylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 21041842
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (CID 692113) is methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The InChIKey is MVFIEAIGEZCYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-16(21)12-7-9-13(10-8-12)18-17(24)19-15(20)11-23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H2,18,19,20,24).
What are the key properties of methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate has a molecular weight of 344.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is sourced from PubChem (CID 692113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).