1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea

C13H17N3O2S — CID 108870790

IUPAC1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC2=NCCS2)c(C)c1
InChIInChI=1S/C13H17N3O2S/c1-9-3-4-11(10(2)7-9)18-8-15-12(17)16-13-14-5-6-19-13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyZHEYYTXLCWJXNE-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.04
Rot. Bonds3

About 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea

1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea (PubChem CID 108870790) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
PubChem CID108870790
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC2=NCCS2)c(C)c1
InChIInChI=1S/C13H17N3O2S/c1-9-3-4-11(10(2)7-9)18-8-15-12(17)16-13-14-5-6-19-13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyZHEYYTXLCWJXNE-UHFFFAOYSA-N
XLogP2.04
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(4-methylphenoxy)methyl]urea
CID 108893037
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 108870558
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-[(2,4-dimethylphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108870672
1-(4-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870572
1-(3H-benzimidazol-5-yl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870768
1-[(2,4-dimethylphenoxy)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 108870738

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea (CID 108870790) is 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NC2=NCCS2)c(C)c1.
What is the InChIKey of 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
The InChIKey is ZHEYYTXLCWJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9-3-4-11(10(2)7-9)18-8-15-12(17)16-13-14-5-6-19-13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea?
1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea has a molecular weight of 279.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(2,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108870790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).