1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C18H15F3N4O2S — CID 46942689

IUPAC1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(c1ccccc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)27-13-8-6-12(7-9-13)23-16(26)25-17-24-14(10-28-17)15(22)11-4-2-1-3-5-11/h1-10,15H,22H2,(H2,23,24,25,26)
InChIKeyPWUZULKTJMYOCR-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.73
Rot. Bonds5

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

1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 46942689) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID46942689
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESNC(c1ccccc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)27-13-8-6-12(7-9-13)23-16(26)25-17-24-14(10-28-17)15(22)11-4-2-1-3-5-11/h1-10,15H,22H2,(H2,23,24,25,26)
InChIKeyPWUZULKTJMYOCR-UHFFFAOYSA-N
XLogP4.73
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 46942689) is 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is NC(c1ccccc1)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PWUZULKTJMYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)27-13-8-6-12(7-9-13)23-16(26)25-17-24-14(10-28-17)15(22)11-4-2-1-3-5-11/h1-10,15H,22H2,(H2,23,24,25,26).
What are the key properties of 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 408.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 46942689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).