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

C18H27Cl2N3S — CID 90185197

IUPACN-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
SMILESCCc1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1.Cl.Cl
InChIInChI=1S/C18H25N3S.2ClH/c1-6-16-11-22-18(20-16)10-15-8-14(4)17(9-13(15)3)19-12-21(5)7-2;;/h8-9,11-12H,6-7,10H2,1-5H3;2*1H/b19-12+;;
InChIKeyDVNSSBPZWIDJJW-SWFGUFHISA-N
MW388.41 g/mol
LogP5.37
Rot. Bonds6

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

N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride (PubChem CID 90185197) has the molecular formula C18H27Cl2N3S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
PubChem CID90185197
Molecular FormulaC18H27Cl2N3S
Molecular Weight388.41 g/mol
Exact Mass387.13
IUPAC NameN-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride
SMILESCCc1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1.Cl.Cl
InChIInChI=1S/C18H25N3S.2ClH/c1-6-16-11-22-18(20-16)10-15-8-14(4)17(9-13(15)3)19-12-21(5)7-2;;/h8-9,11-12H,6-7,10H2,1-5H3;2*1H/b19-12+;;
InChIKeyDVNSSBPZWIDJJW-SWFGUFHISA-N
XLogP5.37
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.37
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-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride?
The IUPAC name of N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride (CID 90185197) is N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride.
What is the SMILES notation for N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride?
The canonical SMILES for N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride is CCc1csc(Cc2cc(C)c(/N=C/N(C)CC)cc2C)n1.Cl.Cl.
What is the InChIKey of N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride?
The InChIKey is DVNSSBPZWIDJJW-SWFGUFHISA-N. The full InChI is InChI=1S/C18H25N3S.2ClH/c1-6-16-11-22-18(20-16)10-15-8-14(4)17(9-13(15)3)19-12-21(5)7-2;;/h8-9,11-12H,6-7,10H2,1-5H3;2*1H/b19-12+;;.
What are the key properties of N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride?
N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride has a molecular weight of 388.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide;dihydrochloride is sourced from PubChem (CID 90185197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).