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

C17H23ClN4O2S — CID 90185204

IUPAC[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl
InChIInChI=1S/C17H22N4O2S.ClH/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);1H/b18-10+;
InChIKeyQUVNOLSKRQONGL-DYMYMWKRSA-N
MW382.92 g/mol
LogP4.47
Rot. Bonds6

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

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride (PubChem CID 90185204) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride
PubChem CID90185204
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl
InChIInChI=1S/C17H22N4O2S.ClH/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);1H/b18-10+;
InChIKeyQUVNOLSKRQONGL-DYMYMWKRSA-N
XLogP4.47
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.47
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;hydrochloride?
The IUPAC name of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride (CID 90185204) is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride.
What is the SMILES notation for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride?
The canonical SMILES for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride is CCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.Cl.
What is the InChIKey of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride?
The InChIKey is QUVNOLSKRQONGL-DYMYMWKRSA-N. The full InChI is InChI=1S/C17H22N4O2S.ClH/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);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;hydrochloride?
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid;hydrochloride has a molecular weight of 382.92 g/mol, XLogP of 4.47, 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;hydrochloride is sourced from PubChem (CID 90185204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).