methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate

C16H14FN3O2S — CID 169363732

IUPACmethyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
SMILESCOc1cccc(Oc2ccc(/N=C(/NC#N)SC)cc2F)c1
InChIInChI=1S/C16H14FN3O2S/c1-21-12-4-3-5-13(9-12)22-15-7-6-11(8-14(15)17)20-16(23-2)19-10-18/h3-9H,1-2H3,(H,19,20)
InChIKeyLDFPEFSIGHMVJZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.05
Rot. Bonds4

About methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate (PubChem CID 169363732) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
PubChem CID169363732
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Namemethyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate
SMILESCOc1cccc(Oc2ccc(/N=C(/NC#N)SC)cc2F)c1
InChIInChI=1S/C16H14FN3O2S/c1-21-12-4-3-5-13(9-12)22-15-7-6-11(8-14(15)17)20-16(23-2)19-10-18/h3-9H,1-2H3,(H,19,20)
InChIKeyLDFPEFSIGHMVJZ-UHFFFAOYSA-N
XLogP4.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-[3-(6-methoxynaphthalen-2-yl)phenyl]carbamimidothioate
CID 169361167
methyl N-cyano-N'-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]carbamimidothioate
CID 169362386
methyl N-cyano-N'-[3-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169361287
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[3-(2-methylprop-2-enoxy)phenyl]carbamimidothioate
CID 169361180
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate (CID 169363732) is methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate is COc1cccc(Oc2ccc(/N=C(/NC#N)SC)cc2F)c1.
What is the InChIKey of methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate?
The InChIKey is LDFPEFSIGHMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-21-12-4-3-5-13(9-12)22-15-7-6-11(8-14(15)17)20-16(23-2)19-10-18/h3-9H,1-2H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate has a molecular weight of 331.37 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-fluoro-4-(3-methoxyphenoxy)phenyl]carbamimidothioate is sourced from PubChem (CID 169363732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).