[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride

C17H24Cl2N4O2S — CID 90185090

IUPAC[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C17H22N4O2S.2ClH/c1-5-21(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-24-16)20-17(22)23;;/h6-7,9-10,20H,5,8H2,1-4H3,(H,22,23);2*1H/b18-10+;;
InChIKeyJGILKGSQSXGUBR-LCCCTGDHSA-N
MW419.38 g/mol
LogP4.90
Rot. Bonds6

About [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride (PubChem CID 90185090) has the molecular formula C17H24Cl2N4O2S and a molecular weight of 419.38 g/mol. Its IUPAC name is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride.

Molecular Properties

Compound Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride
PubChem CID90185090
Molecular FormulaC17H24Cl2N4O2S
Molecular Weight419.38 g/mol
Exact Mass418.10
IUPAC Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl.Cl
InChIInChI=1S/C17H22N4O2S.2ClH/c1-5-21(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-24-16)20-17(22)23;;/h6-7,9-10,20H,5,8H2,1-4H3,(H,22,23);2*1H/b18-10+;;
InChIKeyJGILKGSQSXGUBR-LCCCTGDHSA-N
XLogP4.90
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride?
The IUPAC name of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride (CID 90185090) is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride.
What is the SMILES notation for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride?
The canonical SMILES for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl.Cl.
What is the InChIKey of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride?
The InChIKey is JGILKGSQSXGUBR-LCCCTGDHSA-N. The full InChI is InChI=1S/C17H22N4O2S.2ClH/c1-5-21(4)10-18-14-7-11(2)13(6-12(14)3)8-16-19-15(9-24-16)20-17(22)23;;/h6-7,9-10,20H,5,8H2,1-4H3,(H,22,23);2*1H/b18-10+;;.
What are the key properties of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride?
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride has a molecular weight of 419.38 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;dihydrochloride is sourced from PubChem (CID 90185090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).