1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea

C12H18F3N3O2S — CID 111455779

IUPAC1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC(C)CC(O)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)3-8(19)4-16-11(20)17-5-10-18-9(6-21-10)12(13,14)15/h6-8,19H,3-5H2,1-2H3,(H2,16,17,20)
InChIKeyKOVPKKJRCXIBQU-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.37
Rot. Bonds6

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

1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111455779) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111455779
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCC(C)CC(O)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)3-8(19)4-16-11(20)17-5-10-18-9(6-21-10)12(13,14)15/h6-8,19H,3-5H2,1-2H3,(H2,16,17,20)
InChIKeyKOVPKKJRCXIBQU-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111455779) is 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is CC(C)CC(O)CNC(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is KOVPKKJRCXIBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-7(2)3-8(19)4-16-11(20)17-5-10-18-9(6-21-10)12(13,14)15/h6-8,19H,3-5H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 325.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-methylpentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).