methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C15H15FN2O2S2 — CID 19687331

IUPACmethyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cc(F)ccc1C
InChIInChI=1S/C15H15FN2O2S2/c1-8-4-5-10(16)7-12(8)17-15(21)18-13-11(14(19)20-3)6-9(2)22-13/h4-7H,1-3H3,(H2,17,18,21)
InChIKeyMXQSMTDCGZTULQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.10
Rot. Bonds3

About methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19687331) has the molecular formula C15H15FN2O2S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19687331
Molecular FormulaC15H15FN2O2S2
Molecular Weight338.43 g/mol
Exact Mass338.06
IUPAC Namemethyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cc(F)ccc1C
InChIInChI=1S/C15H15FN2O2S2/c1-8-4-5-10(16)7-12(8)17-15(21)18-13-11(14(19)20-3)6-9(2)22-13/h4-7H,1-3H3,(H2,17,18,21)
InChIKeyMXQSMTDCGZTULQ-UHFFFAOYSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489159
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19676148
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 19687302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19687331) is methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1cc(F)ccc1C.
What is the InChIKey of methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is MXQSMTDCGZTULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S2/c1-8-4-5-10(16)7-12(8)17-15(21)18-13-11(14(19)20-3)6-9(2)22-13/h4-7H,1-3H3,(H2,17,18,21).
What are the key properties of methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19687331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).