methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate

C12H14FN5O2S — CID 118459411

IUPACmethyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate
SMILESCSC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C12H14FN5O2S/c1-8(21-3)14-20-7-9-10(13)5-4-6-11(9)18-12(19)17(2)15-16-18/h4-6H,7H2,1-3H3
InChIKeySXCOUWQLFZZXQA-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.32
Rot. Bonds4

About methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate

methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate (PubChem CID 118459411) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate
PubChem CID118459411
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Namemethyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate
SMILESCSC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C12H14FN5O2S/c1-8(21-3)14-20-7-9-10(13)5-4-6-11(9)18-12(19)17(2)15-16-18/h4-6H,7H2,1-3H3
InChIKeySXCOUWQLFZZXQA-UHFFFAOYSA-N
XLogP1.32
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate?
The IUPAC name of methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate (CID 118459411) is methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate.
What is the SMILES notation for methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate?
The canonical SMILES for methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate is CSC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate?
The InChIKey is SXCOUWQLFZZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c1-8(21-3)14-20-7-9-10(13)5-4-6-11(9)18-12(19)17(2)15-16-18/h4-6H,7H2,1-3H3.
What are the key properties of methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate?
methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate has a molecular weight of 311.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-fluoro-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidothioate is sourced from PubChem (CID 118459411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).