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

C23H29Cl2N3S — CID 71481162

IUPACN'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C23H27N3S.2ClH/c1-6-26(5)15-24-21-12-17(3)20(11-18(21)4)13-23-25-22(14-27-23)19-9-7-16(2)8-10-19;;/h7-12,14-15H,6,13H2,1-5H3;2*1H/b24-15+;;
InChIKeyJWWAVKPTRAYLMF-PCLWTAJYSA-N
MW450.48 g/mol
LogP6.78
Rot. Bonds6

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

N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (PubChem CID 71481162) has the molecular formula C23H29Cl2N3S and a molecular weight of 450.48 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
PubChem CID71481162
Molecular FormulaC23H29Cl2N3S
Molecular Weight450.48 g/mol
Exact Mass449.15
IUPAC NameN'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C.Cl.Cl
InChIInChI=1S/C23H27N3S.2ClH/c1-6-26(5)15-24-21-12-17(3)20(11-18(21)4)13-23-25-22(14-27-23)19-9-7-16(2)8-10-19;;/h7-12,14-15H,6,13H2,1-5H3;2*1H/b24-15+;;
InChIKeyJWWAVKPTRAYLMF-PCLWTAJYSA-N
XLogP6.78
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.78
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-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride (CID 71481162) is N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)cs2)cc1C.Cl.Cl.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
The InChIKey is JWWAVKPTRAYLMF-PCLWTAJYSA-N. The full InChI is InChI=1S/C23H27N3S.2ClH/c1-6-26(5)15-24-21-12-17(3)20(11-18(21)4)13-23-25-22(14-27-23)19-9-7-16(2)8-10-19;;/h7-12,14-15H,6,13H2,1-5H3;2*1H/b24-15+;;.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride?
N'-[2,5-dimethyl-4-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride has a molecular weight of 450.48 g/mol, XLogP of 6.78, 6 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-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 71481162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).