ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate

C18H19FN2O2S — CID 23735790

IUPACethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cc(F)ccc2C)c1
InChIInChI=1S/C18H19FN2O2S/c1-3-23-17(22)13-5-4-6-16(10-13)21-18(24)20-11-14-9-15(19)8-7-12(14)2/h4-10H,3,11H2,1-2H3,(H2,20,21,24)
InChIKeyFLOFLRZVIUIDIU-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.80
Rot. Bonds5

About ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate

ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate (PubChem CID 23735790) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
PubChem CID23735790
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Nameethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2cc(F)ccc2C)c1
InChIInChI=1S/C18H19FN2O2S/c1-3-23-17(22)13-5-4-6-16(10-13)21-18(24)20-11-14-9-15(19)8-7-12(14)2/h4-10H,3,11H2,1-2H3,(H2,20,21,24)
InChIKeyFLOFLRZVIUIDIU-UHFFFAOYSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-fluoro-2-methylphenyl)methylcarbamoylamino]benzoate
CID 4524189
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate (CID 23735790) is ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCc2cc(F)ccc2C)c1.
What is the InChIKey of ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate?
The InChIKey is FLOFLRZVIUIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-3-23-17(22)13-5-4-6-16(10-13)21-18(24)20-11-14-9-15(19)8-7-12(14)2/h4-10H,3,11H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate?
ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate has a molecular weight of 346.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-fluoro-2-methylphenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 23735790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).