ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate

C19H21FN2O2S — CID 4185011

IUPACethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C19H21FN2O2S/c1-2-24-18(23)12-21-19(25)22(13-15-8-4-3-5-9-15)14-16-10-6-7-11-17(16)20/h3-11H,2,12-14H2,1H3,(H,21,25)
InChIKeyHYSTUYPNQLVMPZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.27
Rot. Bonds7

About ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate

ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate (PubChem CID 4185011) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
PubChem CID4185011
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Nameethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C19H21FN2O2S/c1-2-24-18(23)12-21-19(25)22(13-15-8-4-3-5-9-15)14-16-10-6-7-11-17(16)20/h3-11H,2,12-14H2,1H3,(H,21,25)
InChIKeyHYSTUYPNQLVMPZ-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate (CID 4185011) is ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F.
What is the InChIKey of ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The InChIKey is HYSTUYPNQLVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-2-24-18(23)12-21-19(25)22(13-15-8-4-3-5-9-15)14-16-10-6-7-11-17(16)20/h3-11H,2,12-14H2,1H3,(H,21,25).
What are the key properties of ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate has a molecular weight of 360.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate is sourced from PubChem (CID 4185011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).