methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

C10H7ClF3N3S — CID 90021843

IUPACmethyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(F)(F)F)c(Cl)c1)NC#N
InChIInChI=1S/C10H7ClF3N3S/c1-18-9(16-5-15)17-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyRIEAVMZWJGORSN-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.78
Rot. Bonds1

About methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate

methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 90021843) has the molecular formula C10H7ClF3N3S and a molecular weight of 293.70 g/mol. Its IUPAC name is methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID90021843
Molecular FormulaC10H7ClF3N3S
Molecular Weight293.70 g/mol
Exact Mass293.00
IUPAC Namemethyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(F)(F)F)c(Cl)c1)NC#N
InChIInChI=1S/C10H7ClF3N3S/c1-18-9(16-5-15)17-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,1H3,(H,16,17)
InChIKeyRIEAVMZWJGORSN-UHFFFAOYSA-N
XLogP3.78
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169363676
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362329
tert-butyl 4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]benzoate
CID 118625213
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N'-[3-chloro-4-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 118625223
methyl N'-(4-chloro-1-oxo-2H-isoquinolin-7-yl)-N-cyanocarbamimidothioate
CID 169363898
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]carbamimidothioate
CID 169362061
methyl N-cyano-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamimidothioate
CID 169364197

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate (CID 90021843) is methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(C(F)(F)F)c(Cl)c1)NC#N.
What is the InChIKey of methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is RIEAVMZWJGORSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3S/c1-18-9(16-5-15)17-6-2-3-7(8(11)4-6)10(12,13)14/h2-4H,1H3,(H,16,17).
What are the key properties of methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 293.70 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-chloro-4-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 90021843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).