methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate

C18H16FN3O2S — CID 59517045

IUPACmethyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate
SMILES[H]/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C18H16FN3O2S/c1-23-13-8-14(16(19)15(9-13)24-2)17(18(21)25-3)22-12-6-4-11(10-20)5-7-12/h4-9,21H,1-3H3/b21-18-,22-17-
InChIKeyWYSHLQKHDNBERY-XGBWRMQCSA-N
MW357.41 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate

methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate (PubChem CID 59517045) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate
PubChem CID59517045
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Namemethyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate
SMILES[H]/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F
InChIInChI=1S/C18H16FN3O2S/c1-23-13-8-14(16(19)15(9-13)24-2)17(18(21)25-3)22-12-6-4-11(10-20)5-7-12/h4-9,21H,1-3H3/b21-18-,22-17-
InChIKeyWYSHLQKHDNBERY-XGBWRMQCSA-N
XLogP4.18
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.18
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-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate?
The IUPAC name of methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate (CID 59517045) is methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate?
The canonical SMILES for methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate is [H]/N=C(SC)/C(=N\c1ccc(C#N)cc1)c1cc(OC)cc(OC)c1F.
What is the InChIKey of methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate?
The InChIKey is WYSHLQKHDNBERY-XGBWRMQCSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-23-13-8-14(16(19)15(9-13)24-2)17(18(21)25-3)22-12-6-4-11(10-20)5-7-12/h4-9,21H,1-3H3/b21-18-,22-17-.
What are the key properties of methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate?
methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate has a molecular weight of 357.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)imino-2-(2-fluoro-3,5-dimethoxyphenyl)ethanimidothioate is sourced from PubChem (CID 59517045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).