propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate

C20H22N2O3S — CID 19187874

IUPACpropan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14(2)25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,8,13H2,1-2H3,(H2,21,22,23,26)
InChIKeyADFMNZKRUCQIPY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.70
Rot. Bonds6

About propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate

propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate (PubChem CID 19187874) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
PubChem CID19187874
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namepropan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14(2)25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,8,13H2,1-2H3,(H2,21,22,23,26)
InChIKeyADFMNZKRUCQIPY-UHFFFAOYSA-N
XLogP3.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.70
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

methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
propan-2-yl 4-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220464
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-phenylpropanamide
CID 4958273
3-phenyl-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]propanamide
CID 17067068
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
propan-2-yl 4-[[2-(2-phenylethyl)benzoyl]amino]benzoate
CID 1183511

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The IUPAC name of propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate (CID 19187874) is propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
The InChIKey is ADFMNZKRUCQIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14(2)25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-7,9-12,14H,8,13H2,1-2H3,(H2,21,22,23,26).
What are the key properties of propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate?
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate has a molecular weight of 370.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19187874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).