N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

C20H31Cl2N3S — CID 90185003

IUPACN'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(C)(C)C)cs2)cc1C.Cl.Cl
InChIInChI=1S/C20H29N3S.2ClH/c1-8-23(7)13-21-17-10-14(2)16(9-15(17)3)11-19-22-18(12-24-19)20(4,5)6;;/h9-10,12-13H,8,11H2,1-7H3;2*1H/b21-13+;;
InChIKeyNNNCKGFELKGSFZ-ORKRDPRMSA-N
MW416.46 g/mol
LogP6.10
Rot. Bonds5

About N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride

N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 90185003) has the molecular formula C20H31Cl2N3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID90185003
Molecular FormulaC20H31Cl2N3S
Molecular Weight416.46 g/mol
Exact Mass415.16
IUPAC NameN'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(C(C)(C)C)cs2)cc1C.Cl.Cl
InChIInChI=1S/C20H29N3S.2ClH/c1-8-23(7)13-21-17-10-14(2)16(9-15(17)3)11-19-22-18(12-24-19)20(4,5)6;;/h9-10,12-13H,8,11H2,1-7H3;2*1H/b21-13+;;
InChIKeyNNNCKGFELKGSFZ-ORKRDPRMSA-N
XLogP6.10
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 56.10
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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Related Compounds

N'-[4-[[4-(2,5-difluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71494081
N-ethyl-N'-[4-[[4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90185171
N'-[2,5-dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 90185180
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
CID 90185407
N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 90185408
N-ethyl-N'-[4-[[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90186319
N-ethyl-N'-[4-[[4-(5-fluoro-1,2-dihydropyridin-3-yl)-1,3-thiazol-2-yl]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90191482
3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine
CID 144794635
3-bromo-1,1,1-trifluoropropan-2-one;N'-[2,5-dimethyl-4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 160187536
N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;hydrochloride
CID 71493915
N'-[2,5-dimethyl-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 71493916
N-ethyl-N'-[5-fluoro-2-methyl-4-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-N-methylmethanimidamide
CID 78319696

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 90185003) is N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(C(C)(C)C)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is NNNCKGFELKGSFZ-ORKRDPRMSA-N. The full InChI is InChI=1S/C20H29N3S.2ClH/c1-8-23(7)13-21-17-10-14(2)16(9-15(17)3)11-19-22-18(12-24-19)20(4,5)6;;/h9-10,12-13H,8,11H2,1-7H3;2*1H/b21-13+;;.
What are the key properties of N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 416.46 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 90185003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).