methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate

C14H14FN5S — CID 169362701

IUPACmethyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
SMILESCCc1nccn1-c1ccc(/N=C(/NC#N)SC)cc1F
InChIInChI=1S/C14H14FN5S/c1-3-13-17-6-7-20(13)12-5-4-10(8-11(12)15)19-14(21-2)18-9-16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyRALRUTFZMIFFDO-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.99
Rot. Bonds3

About methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate

methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate (PubChem CID 169362701) has the molecular formula C14H14FN5S and a molecular weight of 303.37 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
PubChem CID169362701
Molecular FormulaC14H14FN5S
Molecular Weight303.37 g/mol
Exact Mass303.10
IUPAC Namemethyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
SMILESCCc1nccn1-c1ccc(/N=C(/NC#N)SC)cc1F
InChIInChI=1S/C14H14FN5S/c1-3-13-17-6-7-20(13)12-5-4-10(8-11(12)15)19-14(21-2)18-9-16/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyRALRUTFZMIFFDO-UHFFFAOYSA-N
XLogP2.99
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate (CID 169362701) is methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate is CCc1nccn1-c1ccc(/N=C(/NC#N)SC)cc1F.
What is the InChIKey of methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate?
The InChIKey is RALRUTFZMIFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5S/c1-3-13-17-6-7-20(13)12-5-4-10(8-11(12)15)19-14(21-2)18-9-16/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate?
methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate has a molecular weight of 303.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate is sourced from PubChem (CID 169362701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).