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

C14H12F5N3O2S — CID 11199884

IUPAC1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(C(F)(F)C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C14H12F5N3O2S/c1-7-5-8(24-2)3-4-9(7)20-11(23)22-12-21-10(6-25-12)13(15,16)14(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23)
InChIKeyUZSHIKLKHODNCZ-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.76
Rot. Bonds4

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

1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea (PubChem CID 11199884) has the molecular formula C14H12F5N3O2S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea
PubChem CID11199884
Molecular FormulaC14H12F5N3O2S
Molecular Weight381.33 g/mol
Exact Mass381.06
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea
SMILESCOc1ccc(NC(=O)Nc2nc(C(F)(F)C(F)(F)F)cs2)c(C)c1
InChIInChI=1S/C14H12F5N3O2S/c1-7-5-8(24-2)3-4-9(7)20-11(23)22-12-21-10(6-25-12)13(15,16)14(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23)
InChIKeyUZSHIKLKHODNCZ-UHFFFAOYSA-N
XLogP4.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea (CID 11199884) is 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea is COc1ccc(NC(=O)Nc2nc(C(F)(F)C(F)(F)F)cs2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UZSHIKLKHODNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2S/c1-7-5-8(24-2)3-4-9(7)20-11(23)22-12-21-10(6-25-12)13(15,16)14(17,18)19/h3-6H,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea?
1-(4-methoxy-2-methylphenyl)-3-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 381.33 g/mol, XLogP of 4.76, 4 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-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11199884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).