methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate

C18H18N2O3S — CID 4628169

IUPACmethyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H2,19,20,21,24)
InChIKeySBFYACAMBNTKRN-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.92
Rot. Bonds5

About methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate

methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate (PubChem CID 4628169) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
PubChem CID4628169
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H2,19,20,21,24)
InChIKeySBFYACAMBNTKRN-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate (CID 4628169) is methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The InChIKey is SBFYACAMBNTKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H2,19,20,21,24).
What are the key properties of methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate has a molecular weight of 342.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 4628169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).