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

C17H15F3N3S+ — CID 146037796

IUPAC5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1
InChIInChI=1S/C17H14F3N3S/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/p+1
InChIKeyXSBCNUXWNXTOFO-UHFFFAOYSA-O
MW350.39 g/mol
LogP3.85
Rot. Bonds3

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

5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine (PubChem CID 146037796) has the molecular formula C17H15F3N3S+ and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine
PubChem CID146037796
Molecular FormulaC17H15F3N3S+
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine
SMILESNC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1
InChIInChI=1S/C17H14F3N3S/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/p+1
InChIKeyXSBCNUXWNXTOFO-UHFFFAOYSA-O
XLogP3.85
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.85
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'}

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Related Compounds

3-[(E)-benzylideneamino]-2-[[4-(trifluoromethyl)phenyl]methyl]isothiourea
CID 71591153
5-Phenyl-3-{[4-(trifluoromethyl)benzylidene]amino}-1,3-thiazolidin-2-iminium bromide
CID 146037795
5,6-diphenyl-N-(2,2,2-trifluoroethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136217173
N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-imine
CID 10132111
(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
3-[(2,4-difluorophenyl)methylideneamino]-4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23796540
3-[(3,4-difluorophenyl)methylideneamino]-4-methyl-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23968964
5-Phenyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole
CID 132573174
5-(4-fluorophenyl)-N-(2-phenylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135431941
(6R)-5,6-diphenyl-N-(2,2,2-trifluoroethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 136697434

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?
The IUPAC name of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine (CID 146037796) is 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine is NC1=[N+](N=Cc2ccc(C(F)(F)F)cc2)CC(c2ccccc2)S1.
What is the InChIKey of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
The InChIKey is XSBCNUXWNXTOFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14F3N3S/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/p+1.
What are the key properties of 5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine?
5-phenyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,3-thiazol-3-ium-2-amine has a molecular weight of 350.39 g/mol, XLogP of 3.85, 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 is sourced from PubChem (CID 146037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).