methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate

C14H14FN5OS — CID 169362186

IUPACmethyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCc1ccnn1C)NC#N
InChIInChI=1S/C14H14FN5OS/c1-20-11(5-6-18-20)8-21-13-4-3-10(15)7-12(13)19-14(22-2)17-9-16/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyBIXGBWPWYDLHRZ-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.56
Rot. Bonds4

About methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate

methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate (PubChem CID 169362186) has the molecular formula C14H14FN5OS and a molecular weight of 319.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate
PubChem CID169362186
Molecular FormulaC14H14FN5OS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Namemethyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(F)ccc1OCc1ccnn1C)NC#N
InChIInChI=1S/C14H14FN5OS/c1-20-11(5-6-18-20)8-21-13-4-3-10(15)7-12(13)19-14(22-2)17-9-16/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyBIXGBWPWYDLHRZ-UHFFFAOYSA-N
XLogP2.56
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate (CID 169362186) is methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate is CS/C(=N\c1cc(F)ccc1OCc1ccnn1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate?
The InChIKey is BIXGBWPWYDLHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5OS/c1-20-11(5-6-18-20)8-21-13-4-3-10(15)7-12(13)19-14(22-2)17-9-16/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate?
methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate has a molecular weight of 319.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[5-fluoro-2-[(2-methylpyrazol-3-yl)methoxy]phenyl]carbamimidothioate is sourced from PubChem (CID 169362186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).