methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate

C11H9FN6S — CID 169362968

IUPACmethyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(-n2cnnc2)ccc1F)NC#N
InChIInChI=1S/C11H9FN6S/c1-19-11(14-5-13)17-10-4-8(2-3-9(10)12)18-6-15-16-7-18/h2-4,6-7H,1H3,(H,14,17)
InChIKeyQLDRCNXBYDODCB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.83
Rot. Bonds2

About methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate (PubChem CID 169362968) has the molecular formula C11H9FN6S and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
PubChem CID169362968
Molecular FormulaC11H9FN6S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Namemethyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cc(-n2cnnc2)ccc1F)NC#N
InChIInChI=1S/C11H9FN6S/c1-19-11(14-5-13)17-10-4-8(2-3-9(10)12)18-6-15-16-7-18/h2-4,6-7H,1H3,(H,14,17)
InChIKeyQLDRCNXBYDODCB-UHFFFAOYSA-N
XLogP1.83
TPSA78.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.83
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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Related Compounds

methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
methyl N-cyano-N'-[2-fluoro-5-(propanoylamino)phenyl]carbamimidothioate
CID 169362520
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N-cyano-N'-(3,4-difluoro-2-methoxyphenyl)carbamimidothioate
CID 169361785
methyl N-cyano-N'-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamimidothioate
CID 169361987
methyl N'-(5-chloro-2-sulfanylphenyl)-N-cyanocarbamimidothioate
CID 169364605
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
CID 169354317
methyl N-cyano-N'-(3-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
CID 169362702
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate (CID 169362968) is methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate is CS/C(=N\c1cc(-n2cnnc2)ccc1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate?
The InChIKey is QLDRCNXBYDODCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN6S/c1-19-11(14-5-13)17-10-4-8(2-3-9(10)12)18-6-15-16-7-18/h2-4,6-7H,1H3,(H,14,17).
What are the key properties of methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate has a molecular weight of 276.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).