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

C17H22N4O2S — CID 90185000

IUPAC[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C
InChIInChI=1S/C17H22N4O2S/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)/b18-10+
InChIKeyNMOAEQWZRPZCSQ-VCHYOVAHSA-N
MW346.46 g/mol
LogP4.05
Rot. Bonds6

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

[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid (PubChem CID 90185000) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid
PubChem CID90185000
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C
InChIInChI=1S/C17H22N4O2S/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)/b18-10+
InChIKeyNMOAEQWZRPZCSQ-VCHYOVAHSA-N
XLogP4.05
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.05
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid (CID 90185000) is [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid.
What is the SMILES notation for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid?
The canonical SMILES for [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid is CCN(C)/C=N/c1cc(C)c(Cc2nc(NC(=O)O)cs2)cc1C.
What is the InChIKey of [2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid?
The InChIKey is NMOAEQWZRPZCSQ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O2S/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)/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?
[2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazol-4-yl]carbamic acid has a molecular weight of 346.46 g/mol, XLogP of 4.05, 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 is sourced from PubChem (CID 90185000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).