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

C21H20F3N3O2S — CID 90014603

IUPAC1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-14(2)27(13-15-4-3-5-16(12-15)19-25-10-11-30-19)20(28)26-17-6-8-18(9-7-17)29-21(22,23)24/h3-12,14H,13H2,1-2H3,(H,26,28)
InChIKeyJGYGLGXRSWCQPC-UHFFFAOYSA-N
MW435.47 g/mol
LogP6.15
Rot. Bonds6

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

1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90014603) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90014603
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-14(2)27(13-15-4-3-5-16(12-15)19-25-10-11-30-19)20(28)26-17-6-8-18(9-7-17)29-21(22,23)24/h3-12,14H,13H2,1-2H3,(H,26,28)
InChIKeyJGYGLGXRSWCQPC-UHFFFAOYSA-N
XLogP6.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90014603) is 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)N(Cc1cccc(-c2nccs2)c1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JGYGLGXRSWCQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-14(2)27(13-15-4-3-5-16(12-15)19-25-10-11-30-19)20(28)26-17-6-8-18(9-7-17)29-21(22,23)24/h3-12,14H,13H2,1-2H3,(H,26,28).
What are the key properties of 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 435.47 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90014603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).