[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

C15H15N3O2S — CID 171407757

IUPAC[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#CC(C)(c1ccc(OC)cc1)c1csc(NC(N)=O)n1
InChIInChI=1S/C15H15N3O2S/c1-4-15(2,10-5-7-11(20-3)8-6-10)12-9-21-14(17-12)18-13(16)19/h1,5-9H,2-3H3,(H3,16,17,18,19)
InChIKeyWWLSVGXVGZGYSA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.58
Rot. Bonds4

About [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 171407757) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID171407757
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#CC(C)(c1ccc(OC)cc1)c1csc(NC(N)=O)n1
InChIInChI=1S/C15H15N3O2S/c1-4-15(2,10-5-7-11(20-3)8-6-10)12-9-21-14(17-12)18-13(16)19/h1,5-9H,2-3H3,(H3,16,17,18,19)
InChIKeyWWLSVGXVGZGYSA-UHFFFAOYSA-N
XLogP2.58
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (CID 171407757) is [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is C#CC(C)(c1ccc(OC)cc1)c1csc(NC(N)=O)n1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is WWLSVGXVGZGYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-4-15(2,10-5-7-11(20-3)8-6-10)12-9-21-14(17-12)18-13(16)19/h1,5-9H,2-3H3,(H3,16,17,18,19).
What are the key properties of [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 301.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 171407757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).