1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea

C16H19N3O2S — CID 59733134

IUPAC1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)=CCOc1cc(C)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C16H19N3O2S/c1-11(2)6-8-21-14-10-12(3)4-5-13(14)18-15(20)19-16-17-7-9-22-16/h4-7,9-10H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyHOJDEZPIRNMFJD-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea

1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 59733134) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID59733134
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea
SMILESCC(C)=CCOc1cc(C)ccc1NC(=O)Nc1nccs1
InChIInChI=1S/C16H19N3O2S/c1-11(2)6-8-21-14-10-12(3)4-5-13(14)18-15(20)19-16-17-7-9-22-16/h4-7,9-10H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyHOJDEZPIRNMFJD-UHFFFAOYSA-N
XLogP4.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclopentylmethoxy)-4-methylphenyl]-3-(1,3-thiazol-2-yl)urea
CID 59732830
1-[2-(2,3-dimethoxyphenoxy)-4-methylphenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733062
1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58541142
2-(2,5-dimethylphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 715604
1-(4-methyl-2-piperidin-1-ylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 59732966
1-[2,6-dimethyl-5-(1,3-thiazol-2-ylcarbamoylamino)-3-pyridinyl]-3-(1,3-thiazol-2-yl)urea
CID 2401380
1-[5-methyl-2-(3-methylbutanoyl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59733088
1-(4-methyl-2-pentylsulfinylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 174531548
N-[4-(1,3-thiazol-2-ylcarbamoylamino)phenyl]acetamide
CID 47148362
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
1-[2-[(3,4-dimethoxyphenyl)methoxy]phenyl]-3-(1,3-thiazol-2-yl)urea
CID 59725734
2,4-dimethyl-N-(1,3-thiazol-2-yl)benzamide
CID 953286

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea (CID 59733134) is 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea is CC(C)=CCOc1cc(C)ccc1NC(=O)Nc1nccs1.
What is the InChIKey of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is HOJDEZPIRNMFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11(2)6-8-21-14-10-12(3)4-5-13(14)18-15(20)19-16-17-7-9-22-16/h4-7,9-10H,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea?
1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 317.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(3-methylbut-2-enoxy)phenyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 59733134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).