5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide

C17H15BrF3N3S — CID 146037795

IUPAC5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide
SMILESNC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1.[Br-]
InChIInChI=1S/C17H14F3N3S.BrH/c18-17(19,20)14-8-6-12(7-9-14)10-22-23-11-15(24-16(23)21)13-4-2-1-3-5-13;/h1-10,15,21H,11H2;1H
InChIKeyFYVITDOYTNRQCC-UHFFFAOYSA-N
MW430.29 g/mol
LogP0.86
Rot. Bonds3

About 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide

5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 146037795) has the molecular formula C17H15BrF3N3S and a molecular weight of 430.29 g/mol. Its IUPAC name is 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide
PubChem CID146037795
Molecular FormulaC17H15BrF3N3S
Molecular Weight430.29 g/mol
Exact Mass429.01
IUPAC Name5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide
SMILESNC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1.[Br-]
InChIInChI=1S/C17H14F3N3S.BrH/c18-17(19,20)14-8-6-12(7-9-14)10-22-23-11-15(24-16(23)21)13-4-2-1-3-5-13;/h1-10,15,21H,11H2;1H
InChIKeyFYVITDOYTNRQCC-UHFFFAOYSA-N
XLogP0.86
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-benzylideneamino]-2-[[4-(trifluoromethyl)phenyl]methyl]isothiourea
CID 71591153
(E)-3-[(4-Fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
CID 139088833
(E)-3-(Benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
CID 168326689
(E)-3-[(4-Methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide N,N-dimethylformamide monosolvate
CID 168326830
5-Phenyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole
CID 132573174
(5S)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 139088834
(5R)-3-[(E)-(4-fluorophenyl)methylideneamino]-5-phenyl-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 139088835
5-Phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine
CID 146037796
benzyl N'-[[4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168600616
benzyl N'-[[2-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611096
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612894

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide (CID 146037795) is 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide is NC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1.[Br-].
What is the InChIKey of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is FYVITDOYTNRQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3S.BrH/c18-17(19,20)14-8-6-12(7-9-14)10-22-23-11-15(24-16(23)21)13-4-2-1-3-5-13;/h1-10,15,21H,11H2;1H.
What are the key properties of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide?
5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 430.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 146037795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).