methyl 4-(benzoylcarbamothioylamino)benzoate

C16H14N2O3S — CID 832788

IUPACmethyl 4-(benzoylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19,22)
InChIKeyMTZKRROOLBJSNC-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.60
Rot. Bonds3

About methyl 4-(benzoylcarbamothioylamino)benzoate

methyl 4-(benzoylcarbamothioylamino)benzoate (PubChem CID 832788) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-(benzoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzoylcarbamothioylamino)benzoate
PubChem CID832788
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 4-(benzoylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O3S/c1-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19,22)
InChIKeyMTZKRROOLBJSNC-UHFFFAOYSA-N
XLogP2.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(benzoylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(benzoylcarbamothioylamino)benzoate (CID 832788) is methyl 4-(benzoylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(benzoylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(benzoylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(benzoylcarbamothioylamino)benzoate?
The InChIKey is MTZKRROOLBJSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-21-15(20)12-7-9-13(10-8-12)17-16(22)18-14(19)11-5-3-2-4-6-11/h2-10H,1H3,(H2,17,18,19,22).
What are the key properties of methyl 4-(benzoylcarbamothioylamino)benzoate?
methyl 4-(benzoylcarbamothioylamino)benzoate has a molecular weight of 314.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzoylcarbamothioylamino)benzoate is sourced from PubChem (CID 832788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).