1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C12H18F3N3O2S — CID 111455775

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCCC(O)(CC)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N3O2S/c1-3-11(20,4-2)7-17-10(19)16-5-9-18-8(6-21-9)12(13,14)15/h6,20H,3-5,7H2,1-2H3,(H2,16,17,19)
InChIKeyIPTDJTZYMCIQJO-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.51
Rot. Bonds6

About 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111455775) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111455775
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCCC(O)(CC)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N3O2S/c1-3-11(20,4-2)7-17-10(19)16-5-9-18-8(6-21-9)12(13,14)15/h6,20H,3-5,7H2,1-2H3,(H2,16,17,19)
InChIKeyIPTDJTZYMCIQJO-UHFFFAOYSA-N
XLogP2.51
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111455775) is 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is CCC(O)(CC)CNC(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is IPTDJTZYMCIQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-3-11(20,4-2)7-17-10(19)16-5-9-18-8(6-21-9)12(13,14)15/h6,20H,3-5,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 325.36 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111455775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).