methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate

C18H26FN3O3S — CID 173472118

IUPACmethyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OC(C)CN(C)C)c1F
InChIInChI=1S/C18H26FN3O3S/c1-7-12-8-13(16(20)17(26-6)21-18(23)24-5)15(19)14(9-12)25-11(2)10-22(3)4/h8-9,11,20H,7,10H2,1-6H3/b20-16-,21-17?
InChIKeyAHFXMXUQXKTPNV-MUZBRXADSA-N
MW383.49 g/mol
LogP3.61
Rot. Bonds7

About methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate

methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate (PubChem CID 173472118) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
PubChem CID173472118
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Namemethyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate
SMILES[H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OC(C)CN(C)C)c1F
InChIInChI=1S/C18H26FN3O3S/c1-7-12-8-13(16(20)17(26-6)21-18(23)24-5)15(19)14(9-12)25-11(2)10-22(3)4/h8-9,11,20H,7,10H2,1-6H3/b20-16-,21-17?
InChIKeyAHFXMXUQXKTPNV-MUZBRXADSA-N
XLogP3.61
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.61
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-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The IUPAC name of methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate (CID 173472118) is methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate.
What is the SMILES notation for methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The canonical SMILES for methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate is [H]/N=C(\C(=NC(=O)OC)SC)c1cc(CC)cc(OC(C)CN(C)C)c1F.
What is the InChIKey of methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
The InChIKey is AHFXMXUQXKTPNV-MUZBRXADSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-7-12-8-13(16(20)17(26-6)21-18(23)24-5)15(19)14(9-12)25-11(2)10-22(3)4/h8-9,11,20H,7,10H2,1-6H3/b20-16-,21-17?.
What are the key properties of methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate?
methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate has a molecular weight of 383.49 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-2-imino-N-methoxycarbonylethanimidothioate is sourced from PubChem (CID 173472118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).