methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

C20H17FN2O2S2 — CID 19649348

IUPACmethyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2S2/c1-25-19(24)16-11-17(14-5-3-2-4-6-14)27-18(16)23-20(26)22-12-13-7-9-15(21)10-8-13/h2-11H,12H2,1H3,(H2,22,23,26)
InChIKeyIMBFWHQVCCPHJI-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 19649348) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID19649348
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC Namemethyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C20H17FN2O2S2/c1-25-19(24)16-11-17(14-5-3-2-4-6-14)27-18(16)23-20(26)22-12-13-7-9-15(21)10-8-13/h2-11H,12H2,1H3,(H2,22,23,26)
InChIKeyIMBFWHQVCCPHJI-UHFFFAOYSA-N
XLogP4.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.83
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 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19680192
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 2-(2-ethylhexylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19651799
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
methyl 2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588420
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 19649348) is methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is IMBFWHQVCCPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c1-25-19(24)16-11-17(14-5-3-2-4-6-14)27-18(16)23-20(26)22-12-13-7-9-15(21)10-8-13/h2-11H,12H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19649348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).