N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C17H22Cl2F3N3S — CID 90185407

IUPACN'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(F)(F)F)cs2)cc1C.Cl.Cl
InChIInChI=1S/C17H20F3N3S.2ClH/c1-5-23(4)10-21-14-7-11(2)13(6-12(14)3)8-16-22-15(9-24-16)17(18,19)20;;/h6-7,9-10H,5,8H2,1-4H3;2*1H/b21-10+;;
InChIKeySEWDSDFZXYKVRC-GDUPHPTFSA-N
MW428.35 g/mol
LogP5.82
Rot. Bonds5

About N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 90185407) has the molecular formula C17H22Cl2F3N3S and a molecular weight of 428.35 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID90185407
Molecular FormulaC17H22Cl2F3N3S
Molecular Weight428.35 g/mol
Exact Mass427.09
IUPAC NameN'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(F)(F)F)cs2)cc1C.Cl.Cl
InChIInChI=1S/C17H20F3N3S.2ClH/c1-5-23(4)10-21-14-7-11(2)13(6-12(14)3)8-16-22-15(9-24-16)17(18,19)20;;/h6-7,9-10H,5,8H2,1-4H3;2*1H/b21-10+;;
InChIKeySEWDSDFZXYKVRC-GDUPHPTFSA-N
XLogP5.82
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 90185407) is N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(F)(F)F)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is SEWDSDFZXYKVRC-GDUPHPTFSA-N. The full InChI is InChI=1S/C17H20F3N3S.2ClH/c1-5-23(4)10-21-14-7-11(2)13(6-12(14)3)8-16-22-15(9-24-16)17(18,19)20;;/h6-7,9-10H,5,8H2,1-4H3;2*1H/b21-10+;;.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 428.35 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 90185407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).