1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

C23H19N3O2S — CID 46703914

IUPAC1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)25-23(27)26-19-8-12-21(13-9-19)28-20-10-4-17(5-11-20)22-24-14-15-29-22/h2-15H,1H3,(H2,25,26,27)
InChIKeyPXDFVKOGGDGWAF-UHFFFAOYSA-N
MW401.49 g/mol
LogP6.55
Rot. Bonds5

About 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea

1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (PubChem CID 46703914) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
PubChem CID46703914
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)25-23(27)26-19-8-12-21(13-9-19)28-20-10-4-17(5-11-20)22-24-14-15-29-22/h2-15H,1H3,(H2,25,26,27)
InChIKeyPXDFVKOGGDGWAF-UHFFFAOYSA-N
XLogP6.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea (CID 46703914) is 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
The InChIKey is PXDFVKOGGDGWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-16-2-6-18(7-3-16)25-23(27)26-19-8-12-21(13-9-19)28-20-10-4-17(5-11-20)22-24-14-15-29-22/h2-15H,1H3,(H2,25,26,27).
What are the key properties of 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea?
1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea has a molecular weight of 401.49 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[4-(1,3-thiazol-2-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 46703914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).