propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

C19H20N2O4S — CID 2185773

IUPACpropan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(2)25-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-24-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyUZCMDWLQOVDTAO-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.14
Rot. Bonds6

About propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (PubChem CID 2185773) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
PubChem CID2185773
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namepropan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(2)25-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-24-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyUZCMDWLQOVDTAO-UHFFFAOYSA-N
XLogP3.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
propan-2-yl 4-(4-phenoxybutanoylcarbamothioylamino)benzoate
CID 19188376
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
propan-2-yl 4-[[2-(4-methoxycarbonylphenoxy)acetyl]amino]benzoate
CID 7965181
2-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]acetic acid
CID 28688595
propan-2-yl 4-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 718367
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
propan-2-yl 4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]benzoate
CID 19172386
N-[(3,5-dichlorophenyl)carbamothioyl]-2-phenoxyacetamide
CID 1014402
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
CID 59787042
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (CID 2185773) is propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The InChIKey is UZCMDWLQOVDTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(2)25-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-24-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H2,20,21,22,26).
What are the key properties of propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate has a molecular weight of 372.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2185773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).