methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate

C17H18N2O2S — CID 941421

IUPACmethyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-16(20)11-13-7-9-15(10-8-13)19-17(22)18-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,19,22)
InChIKeyBOAIOQXMSFCCHT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate (PubChem CID 941421) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate
PubChem CID941421
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c1-21-16(20)11-13-7-9-15(10-8-13)19-17(22)18-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,19,22)
InChIKeyBOAIOQXMSFCCHT-UHFFFAOYSA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate (CID 941421) is methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate?
The InChIKey is BOAIOQXMSFCCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-21-16(20)11-13-7-9-15(10-8-13)19-17(22)18-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,18,19,22).
What are the key properties of methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate has a molecular weight of 314.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 941421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).