[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate

C23H21N3O3S — CID 19059156

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-7-5-6-10-20(16)26-21(27)15-29-22(28)17-11-13-19(14-12-17)25-23(30)24-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27)(H2,24,25,30)
InChIKeyCAOVRDLEGWYGTC-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.60
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate

[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate (PubChem CID 19059156) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
PubChem CID19059156
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3S/c1-16-7-5-6-10-20(16)26-21(27)15-29-22(28)17-11-13-19(14-12-17)25-23(30)24-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27)(H2,24,25,30)
InChIKeyCAOVRDLEGWYGTC-UHFFFAOYSA-N
XLogP4.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059169
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678252
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2-benzylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654106
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-(2-methylanilino)-2-oxoethyl] 4-imidazol-1-ylbenzoate
CID 75434284
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate (CID 19059156) is [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The InChIKey is CAOVRDLEGWYGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-7-5-6-10-20(16)26-21(27)15-29-22(28)17-11-13-19(14-12-17)25-23(30)24-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,26,27)(H2,24,25,30).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 19059156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).