ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate

C17H17FN2O2S — CID 883571

IUPACethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-2-22-16(21)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,23)
InChIKeyQXGOCYMVBVPZMO-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate

ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate (PubChem CID 883571) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate
PubChem CID883571
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Nameethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-2-22-16(21)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,23)
InChIKeyQXGOCYMVBVPZMO-UHFFFAOYSA-N
XLogP3.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzonatate
CID 7699
Tetracaine
CID 5411
Tetracaine Hydrochloride
CID 8695
2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
CID 27891
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
P-(butylamino)benzoic acid-2-(diethylamino)ethyl ester
CID 4651
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-(4-Ethoxycarbonylphenyl)-3-thiosemicarbazide
CID 2823865
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Methyl 4-methylaminobenzoate
CID 140375
N,N'-Bis(4-ethoxycarbonylphenyl)formamidine
CID 93818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate (CID 883571) is ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate?
The InChIKey is QXGOCYMVBVPZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-2-22-16(21)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,2,11H2,1H3,(H2,19,20,23).
What are the key properties of ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate?
ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 883571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).