methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate

C13H10F3N5S — CID 169362329

IUPACmethyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C13H10F3N5S/c1-22-12(19-7-17)20-9-2-3-11(21-5-4-18-8-21)10(6-9)13(14,15)16/h2-6,8H,1H3,(H,19,20)
InChIKeyPDKHLMHKVHHWAS-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.31
Rot. Bonds2

About methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate

methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 169362329) has the molecular formula C13H10F3N5S and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID169362329
Molecular FormulaC13H10F3N5S
Molecular Weight325.32 g/mol
Exact Mass325.06
IUPAC Namemethyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1ccc(-n2ccnc2)c(C(F)(F)F)c1)NC#N
InChIInChI=1S/C13H10F3N5S/c1-22-12(19-7-17)20-9-2-3-11(21-5-4-18-8-21)10(6-9)13(14,15)16/h2-6,8H,1H3,(H,19,20)
InChIKeyPDKHLMHKVHHWAS-UHFFFAOYSA-N
XLogP3.31
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.31
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-fluoro-4-imidazol-1-ylphenyl)carbamimidothioate
CID 169362702
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 90021843
methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-fluorophenyl]pyrazole-3-carboxylic acid
CID 169363797
methyl N-cyano-N'-(2-methylbenzotriazol-5-yl)carbamimidothioate
CID 169361436
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]methanamine
CID 66633522
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-[5-methyl-2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169362483
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate (CID 169362329) is methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate is CS/C(=N\c1ccc(-n2ccnc2)c(C(F)(F)F)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is PDKHLMHKVHHWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5S/c1-22-12(19-7-17)20-9-2-3-11(21-5-4-18-8-21)10(6-9)13(14,15)16/h2-6,8H,1H3,(H,19,20).
What are the key properties of methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 325.32 g/mol, XLogP of 3.31, 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'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 169362329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).