methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate

C12H10FN5S — CID 169362702

IUPACmethyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)c(F)c1)NC#N
InChIInChI=1S/C12H10FN5S/c1-19-12(16-7-14)17-9-2-3-11(10(13)6-9)18-5-4-15-8-18/h2-6,8H,1H3,(H,16,17)
InChIKeyRKIJQJIPIVDVGE-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.43
Rot. Bonds2

About methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate

methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate (PubChem CID 169362702) has the molecular formula C12H10FN5S and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
PubChem CID169362702
Molecular FormulaC12H10FN5S
Molecular Weight275.31 g/mol
Exact Mass275.06
IUPAC Namemethyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)c(F)c1)NC#N
InChIInChI=1S/C12H10FN5S/c1-19-12(16-7-14)17-9-2-3-11(10(13)6-9)18-5-4-15-8-18/h2-6,8H,1H3,(H,16,17)
InChIKeyRKIJQJIPIVDVGE-UHFFFAOYSA-N
XLogP2.43
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.43
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'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362329
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 169363797
methyl N-cyano-N'-[4-(2-ethylimidazol-1-yl)-3-fluorophenyl]carbamimidothioate
CID 169362701
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-[3-(1-methylpyrazol-3-yl)phenyl]carbamimidothioate
CID 169364351
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate (CID 169362702) is methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate is CS/C(=N\c1ccc(-n2ccnc2)c(F)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate?
The InChIKey is RKIJQJIPIVDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5S/c1-19-12(16-7-14)17-9-2-3-11(10(13)6-9)18-5-4-15-8-18/h2-6,8H,1H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate has a molecular weight of 275.31 g/mol, XLogP of 2.43, 2 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-imidazol-1-ylphenyl)carbamimidothioate is sourced from PubChem (CID 169362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).