1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea

C17H21N3O2S — CID 71990172

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
SMILESC=CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H21N3O2S/c1-4-9-22-15-8-6-5-7-14(15)10-18-17(21)19-11-16-20-12(2)13(3)23-16/h4-8H,1,9-11H2,2-3H3,(H2,18,19,21)
InChIKeyAXYLGPYBADAROX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.32
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea (PubChem CID 71990172) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
PubChem CID71990172
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
SMILESC=CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)s1
InChIInChI=1S/C17H21N3O2S/c1-4-9-22-15-8-6-5-7-14(15)10-18-17(21)19-11-16-20-12(2)13(3)23-16/h4-8H,1,9-11H2,2-3H3,(H2,18,19,21)
InChIKeyAXYLGPYBADAROX-UHFFFAOYSA-N
XLogP3.32
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-hydroxyethyl)-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 111116921
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110446475
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 56787676
phenyl N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739115
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556697
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]benzamide
CID 58883688
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775690
3-[methyl-[(2-prop-2-enoxyphenyl)methylcarbamoyl]amino]propanoic acid
CID 122001720
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122004521

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea (CID 71990172) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea is C=CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea?
The InChIKey is AXYLGPYBADAROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-9-22-15-8-6-5-7-14(15)10-18-17(21)19-11-16-20-12(2)13(3)23-16/h4-8H,1,9-11H2,2-3H3,(H2,18,19,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea has a molecular weight of 331.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea is sourced from PubChem (CID 71990172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).