methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

C15H14ClFN2O2S2 — CID 17299369

IUPACmethyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H14ClFN2O2S2/c1-3-9-7-10(14(20)21-2)13(23-9)19-15(22)18-8-4-5-12(17)11(16)6-8/h4-7H,3H2,1-2H3,(H2,18,19,22)
InChIKeyXVEKAKWVVAEREJ-UHFFFAOYSA-N
MW372.87 g/mol
LogP4.70
Rot. Bonds4

About methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate

methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 17299369) has the molecular formula C15H14ClFN2O2S2 and a molecular weight of 372.87 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID17299369
Molecular FormulaC15H14ClFN2O2S2
Molecular Weight372.87 g/mol
Exact Mass372.02
IUPAC Namemethyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C15H14ClFN2O2S2/c1-3-9-7-10(14(20)21-2)13(23-9)19-15(22)18-8-4-5-12(17)11(16)6-8/h4-7H,3H2,1-2H3,(H2,18,19,22)
InChIKeyXVEKAKWVVAEREJ-UHFFFAOYSA-N
XLogP4.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.70
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-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
ethyl 2-[(3-chlorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 2799317
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19676891
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19680487
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 17299369) is methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is XVEKAKWVVAEREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2S2/c1-3-9-7-10(14(20)21-2)13(23-9)19-15(22)18-8-4-5-12(17)11(16)6-8/h4-7H,3H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 372.87 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 17299369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).