ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate

C18H19FN2O2S — CID 133215346

IUPACethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O2S/c1-3-23-17(22)14-5-4-6-16(11-14)21-18(24)20-12(2)13-7-9-15(19)10-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24)
InChIKeyZDQFFCCUGHCTLM-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.05
Rot. Bonds5

About ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate

ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133215346) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
PubChem CID133215346
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Nameethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(C)c2ccc(F)cc2)c1
InChIInChI=1S/C18H19FN2O2S/c1-3-23-17(22)14-5-4-6-16(11-14)21-18(24)20-12(2)13-7-9-15(19)10-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24)
InChIKeyZDQFFCCUGHCTLM-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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

ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[1-(4-fluorophenyl)ethylamino]benzoate
CID 43217241
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]phenyl]carbamate
CID 9426662
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate (CID 133215346) is ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NC(C)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is ZDQFFCCUGHCTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-3-23-17(22)14-5-4-6-16(11-14)21-18(24)20-12(2)13-7-9-15(19)10-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate?
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 346.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133215346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).