methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate

C15H20FN3O2S — CID 148810086

IUPACmethyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate
SMILES[H]/N=C(SC)/C(=N\[H])c1cc(CC)cc(OCC(=O)N(C)C)c1F
InChIInChI=1S/C15H20FN3O2S/c1-5-9-6-10(14(17)15(18)22-4)13(16)11(7-9)21-8-12(20)19(2)3/h6-7,17-18H,5,8H2,1-4H3/b17-14-,18-15-
InChIKeyOPSXTAIBSXHUTJ-UBTQEXSZSA-N
MW325.41 g/mol
LogP2.56
Rot. Bonds6

About methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate

methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate (PubChem CID 148810086) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate
PubChem CID148810086
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Namemethyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate
SMILES[H]/N=C(SC)/C(=N\[H])c1cc(CC)cc(OCC(=O)N(C)C)c1F
InChIInChI=1S/C15H20FN3O2S/c1-5-9-6-10(14(17)15(18)22-4)13(16)11(7-9)21-8-12(20)19(2)3/h6-7,17-18H,5,8H2,1-4H3/b17-14-,18-15-
InChIKeyOPSXTAIBSXHUTJ-UBTQEXSZSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate?
The IUPAC name of methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate (CID 148810086) is methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate.
What is the SMILES notation for methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate?
The canonical SMILES for methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate is [H]/N=C(SC)/C(=N\[H])c1cc(CC)cc(OCC(=O)N(C)C)c1F.
What is the InChIKey of methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate?
The InChIKey is OPSXTAIBSXHUTJ-UBTQEXSZSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-5-9-6-10(14(17)15(18)22-4)13(16)11(7-9)21-8-12(20)19(2)3/h6-7,17-18H,5,8H2,1-4H3/b17-14-,18-15-.
What are the key properties of methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate?
methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate has a molecular weight of 325.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(dimethylamino)-2-oxoethoxy]-5-ethyl-2-fluorophenyl]-2-iminoethanimidothioate is sourced from PubChem (CID 148810086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).