N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine

C16H12F3N3S — CID 175441066

IUPACN-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine
SMILESC/N=c1/nc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)s1
InChIInChI=1S/C16H12F3N3S/c1-20-15-21-14(22(23-15)13-8-3-2-4-9-13)11-6-5-7-12(10-11)16(17,18)19/h2-10H,1H3/b20-15-
InChIKeyHTILRVSNVYAOFQ-HKWRFOASSA-N
MW335.35 g/mol
LogP4.15
Rot. Bonds2

About N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine

N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine (PubChem CID 175441066) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine.

Molecular Properties

Compound NameN-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine
PubChem CID175441066
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC NameN-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine
SMILESC/N=c1/nc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)s1
InChIInChI=1S/C16H12F3N3S/c1-20-15-21-14(22(23-15)13-8-3-2-4-9-13)11-6-5-7-12(10-11)16(17,18)19/h2-10H,1H3/b20-15-
InChIKeyHTILRVSNVYAOFQ-HKWRFOASSA-N
XLogP4.15
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-phenyl-3-[3-(trifluoromethoxy)phenyl]-1,2,4-thiadiazol-5-imine
CID 175441034
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
CID 621613
3,4-dimethyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2,5-dione
CID 71086534
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
N-butyl-2-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazol-5-imine;hydrobromide
CID 11338645
2-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66041204
3-amino-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 176686122
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 118538243
1-phenyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 71287829
5-methyl-2-phenyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 153289392

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine?
The IUPAC name of N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine (CID 175441066) is N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine.
What is the SMILES notation for N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine?
The canonical SMILES for N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine is C/N=c1/nc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)s1.
What is the InChIKey of N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine?
The InChIKey is HTILRVSNVYAOFQ-HKWRFOASSA-N. The full InChI is InChI=1S/C16H12F3N3S/c1-20-15-21-14(22(23-15)13-8-3-2-4-9-13)11-6-5-7-12(10-11)16(17,18)19/h2-10H,1H3/b20-15-.
What are the key properties of N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine?
N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine has a molecular weight of 335.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-imine is sourced from PubChem (CID 175441066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).