dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate

C18H17FN2O4S — CID 53489159

IUPACdimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)Nc2cc(F)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H17FN2O4S/c1-10-4-5-13(19)9-15(10)21-18(26)20-14-7-11(16(22)24-2)6-12(8-14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,26)
InChIKeyWTYJQWZLOOCOJB-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.52
Rot. Bonds4

About dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 53489159) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID53489159
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Namedimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)Nc2cc(F)ccc2C)cc(C(=O)OC)c1
InChIInChI=1S/C18H17FN2O4S/c1-10-4-5-13(19)9-15(10)21-18(26)20-14-7-11(16(22)24-2)6-12(8-14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,26)
InChIKeyWTYJQWZLOOCOJB-UHFFFAOYSA-N
XLogP3.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19687331
1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687302
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(5-fluoro-2-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53489169
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(3,5-dimethylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679914
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
methyl 3-[(4-fluorophenyl)carbamothioylamino]-4-methoxybenzoate
CID 100641665
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)thiourea
CID 19687280
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate (CID 53489159) is dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)Nc2cc(F)ccc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is WTYJQWZLOOCOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-10-4-5-13(19)9-15(10)21-18(26)20-14-7-11(16(22)24-2)6-12(8-14)17(23)25-3/h4-9H,1-3H3,(H2,20,21,26).
What are the key properties of dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 53489159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).