1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C11H14F3N3O2S — CID 111455784

IUPAC1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESC=CCN(CCO)C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H14F3N3O2S/c1-2-3-17(4-5-18)10(19)15-6-9-16-8(7-20-9)11(12,13)14/h2,7,18H,1,3-6H2,(H,15,19)
InChIKeyPYKCKNYKZSQTJX-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.85
Rot. Bonds6

About 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111455784) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111455784
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESC=CCN(CCO)C(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H14F3N3O2S/c1-2-3-17(4-5-18)10(19)15-6-9-16-8(7-20-9)11(12,13)14/h2,7,18H,1,3-6H2,(H,15,19)
InChIKeyPYKCKNYKZSQTJX-UHFFFAOYSA-N
XLogP1.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111455784) is 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is C=CCN(CCO)C(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is PYKCKNYKZSQTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-3-17(4-5-18)10(19)15-6-9-16-8(7-20-9)11(12,13)14/h2,7,18H,1,3-6H2,(H,15,19).
What are the key properties of 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 309.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-prop-2-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).