1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Benzene and substituted derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Calculated Property

kind Value Source
logP 0.94 ALOGPS
logS -4.1 ALOGPS
Water Solubility 2.26e-02 g/l ALOGPS
logP 2.69 ChemAxon
IUPAC Name 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine ChemAxon
Traditional IUPAC Name 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine ChemAxon
Molecular Weight 276.281 ChemAxon
Monoisotopic Weight 276.065651677 ChemAxon
SMILES NC(=N)NC(=N)SCC1=CC=CC(=C1)C(F)(F)F ChemAxon
Molecular Formula C10H11F3N4S ChemAxon
InChI InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17) ChemAxon
InChIKey InChIKey=DWJNPCRXBNWCJC-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 85.75 ChemAxon
Refractivity 86.33 ChemAxon
Polarizability 24.64 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest basic) 10.03 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dihydrofolate reductase : in Escherichia coli (strain K12)