1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea

C19H25N3O2S — CID 46009691

IUPAC1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
SMILESC=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)NCC
InChIInChI=1S/C19H25N3O2S/c1-5-9-22(19(23)20-6-2)11-16-13-25-18(21-16)12-24-17-8-7-14(3)15(4)10-17/h5,7-8,10,13H,1,6,9,11-12H2,2-4H3,(H,20,23)
InChIKeyZIEYCIBHAYRSEM-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.06
Rot. Bonds8

About 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea

1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea (PubChem CID 46009691) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
PubChem CID46009691
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea
SMILESC=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)NCC
InChIInChI=1S/C19H25N3O2S/c1-5-9-22(19(23)20-6-2)11-16-13-25-18(21-16)12-24-17-8-7-14(3)15(4)10-17/h5,7-8,10,13H,1,6,9,11-12H2,2-4H3,(H,20,23)
InChIKeyZIEYCIBHAYRSEM-UHFFFAOYSA-N
XLogP4.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methyl-N-prop-2-enylbutanamide
CID 46009008
N-cyclopropyl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 24714431
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42837395
3-ethyl-1-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-1-propylurea
CID 24714684
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42837404
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
2-methoxy-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylacetamide
CID 24714836
4-chloro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42682463
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
CID 42682581
1-cyclopropyl-3-ethyl-1-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 24714685
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The IUPAC name of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea (CID 46009691) is 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea.
What is the SMILES notation for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The canonical SMILES for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea is C=CCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)NCC.
What is the InChIKey of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea?
The InChIKey is ZIEYCIBHAYRSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-5-9-22(19(23)20-6-2)11-16-13-25-18(21-16)12-24-17-8-7-14(3)15(4)10-17/h5,7-8,10,13H,1,6,9,11-12H2,2-4H3,(H,20,23).
What are the key properties of 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea?
1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea has a molecular weight of 359.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-ethyl-1-prop-2-enylurea is sourced from PubChem (CID 46009691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).