methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate

C16H15FN2O2S — CID 46627843

IUPACmethyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C16H15FN2O2S/c1-10-6-7-13(9-14(10)17)19-16(22)18-12-5-3-4-11(8-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyJSIPOEYBZNXMGG-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.73
Rot. Bonds3

About methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate

methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate (PubChem CID 46627843) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
PubChem CID46627843
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Namemethyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C16H15FN2O2S/c1-10-6-7-13(9-14(10)17)19-16(22)18-12-5-3-4-11(8-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22)
InChIKeyJSIPOEYBZNXMGG-UHFFFAOYSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.73
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 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
3-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9210618
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489159
2-(3-acetylanilino)-N-(3-fluoro-4-methylphenyl)acetamide
CID 9099428
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate (CID 46627843) is methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate?
The InChIKey is JSIPOEYBZNXMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-10-6-7-13(9-14(10)17)19-16(22)18-12-5-3-4-11(8-12)15(20)21-2/h3-9H,1-2H3,(H2,18,19,22).
What are the key properties of methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate?
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate has a molecular weight of 318.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 46627843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).