methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

C18H19FN2O2S2 — CID 100622131

IUPACmethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H19FN2O2S2/c1-23-17(22)13-6-4-7-15(11-13)21-18(24)20-9-10-25-12-14-5-2-3-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24)
InChIKeySXYUIXREYFSUJB-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.83
Rot. Bonds7

About methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (PubChem CID 100622131) has the molecular formula C18H19FN2O2S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
PubChem CID100622131
Molecular FormulaC18H19FN2O2S2
Molecular Weight378.49 g/mol
Exact Mass378.09
IUPAC Namemethyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H19FN2O2S2/c1-23-17(22)13-6-4-7-15(11-13)21-18(24)20-9-10-25-12-14-5-2-3-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24)
InChIKeySXYUIXREYFSUJB-UHFFFAOYSA-N
XLogP3.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985257
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (CID 100622131) is methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCSCc2ccccc2F)c1.
What is the InChIKey of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The InChIKey is SXYUIXREYFSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S2/c1-23-17(22)13-6-4-7-15(11-13)21-18(24)20-9-10-25-12-14-5-2-3-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24).
What are the key properties of methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate has a molecular weight of 378.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 100622131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).