propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate

C19H19ClN2O4S — CID 4632527

IUPACpropyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-2-11-25-18(24)13-3-7-15(8-4-13)21-19(27)22-17(23)12-26-16-9-5-14(20)6-10-16/h3-10H,2,11-12H2,1H3,(H2,21,22,23,27)
InChIKeyRVMJEFQKWRTUKO-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.80
Rot. Bonds7

About propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate

propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 4632527) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID4632527
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Namepropyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-2-11-25-18(24)13-3-7-15(8-4-13)21-19(27)22-17(23)12-26-16-9-5-14(20)6-10-16/h3-10H,2,11-12H2,1H3,(H2,21,22,23,27)
InChIKeyRVMJEFQKWRTUKO-UHFFFAOYSA-N
XLogP3.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.80
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

ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836
2-ethoxyethyl 4-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 19171776
2-(4-chlorophenyl)-N-[(4-propoxyphenyl)carbamothioyl]acetamide
CID 4943277
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
propyl 4-[2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927799
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
butyl 4-(propanoylcarbamothioylamino)benzoate
CID 59787010
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
butyl 4-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188471

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate (CID 4632527) is propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is RVMJEFQKWRTUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-2-11-25-18(24)13-3-7-15(8-4-13)21-19(27)22-17(23)12-26-16-9-5-14(20)6-10-16/h3-10H,2,11-12H2,1H3,(H2,21,22,23,27).
What are the key properties of propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 406.89 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4632527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).