methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate

C17H24FN3O3S — CID 173472129

IUPACmethyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OCCN(C)C)c1F
InChIInChI=1S/C17H24FN3O3S/c1-6-11-9-12(15(19)16(25-5)20-17(22)23-4)14(18)13(10-11)24-8-7-21(2)3/h9-10,19H,6-8H2,1-5H3/b19-15-,20-16?
InChIKeyNWFRDUGYDCYKAA-LHYOPVIESA-N
MW369.46 g/mol
LogP3.22
Rot. Bonds7

About methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate

methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate (PubChem CID 173472129) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
PubChem CID173472129
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Namemethyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OCCN(C)C)c1F
InChIInChI=1S/C17H24FN3O3S/c1-6-11-9-12(15(19)16(25-5)20-17(22)23-4)14(18)13(10-11)24-8-7-21(2)3/h9-10,19H,6-8H2,1-5H3/b19-15-,20-16?
InChIKeyNWFRDUGYDCYKAA-LHYOPVIESA-N
XLogP3.22
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate (CID 173472129) is methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate is [H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OCCN(C)C)c1F.
What is the InChIKey of methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The InChIKey is NWFRDUGYDCYKAA-LHYOPVIESA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-6-11-9-12(15(19)16(25-5)20-17(22)23-4)14(18)13(10-11)24-8-7-21(2)3/h9-10,19H,6-8H2,1-5H3/b19-15-,20-16?.
What are the key properties of methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate has a molecular weight of 369.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(dimethylamino)ethoxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173472129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).