1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C13H12F3N3O2S — CID 11616904

IUPAC1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C13H12F3N3O2S/c1-7-5-8(21-2)3-4-9(7)17-11(20)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,20)
InChIKeyKZYDDCDMACZURN-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.12
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 11616904) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID11616904
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C13H12F3N3O2S/c1-7-5-8(21-2)3-4-9(7)17-11(20)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,20)
InChIKeyKZYDDCDMACZURN-UHFFFAOYSA-N
XLogP4.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 11616904) is 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is COc1ccc(NC(=O)Nc2nc(C(F)(F)F)cs2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is KZYDDCDMACZURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-7-5-8(21-2)3-4-9(7)17-11(20)19-12-18-10(6-22-12)13(14,15)16/h3-6H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 331.32 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).