methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate

C18H18N2O3S — CID 4830662

IUPACmethyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)15(12-13-8-4-2-5-9-13)19-18(24)20-16(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,19,20,21,24)
InChIKeySBLFBPUPLGXVCQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate

methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate (PubChem CID 4830662) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate
PubChem CID4830662
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)15(12-13-8-4-2-5-9-13)19-18(24)20-16(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,19,20,21,24)
InChIKeySBLFBPUPLGXVCQ-UHFFFAOYSA-N
XLogP2.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.08
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 2-(benzoylcarbamothioylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate (CID 4830662) is methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate?
The InChIKey is SBLFBPUPLGXVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-17(22)15(12-13-8-4-2-5-9-13)19-18(24)20-16(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,19,20,21,24).
What are the key properties of methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate?
methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate has a molecular weight of 342.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzoylcarbamothioylamino)-3-phenylpropanoate is sourced from PubChem (CID 4830662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).