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

C13H20F3N3O2S — CID 111450720

IUPAC1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H20F3N3O2S/c1-3-8(4-2)9(20)5-17-12(21)18-6-11-19-10(7-22-11)13(14,15)16/h7-9,20H,3-6H2,1-2H3,(H2,17,18,21)
InChIKeyCYXGGFFKXBVPMN-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.76
Rot. Bonds7

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

1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (PubChem CID 111450720) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
PubChem CID111450720
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
SMILESCCC(CC)C(O)CNC(=O)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H20F3N3O2S/c1-3-8(4-2)9(20)5-17-12(21)18-6-11-19-10(7-22-11)13(14,15)16/h7-9,20H,3-6H2,1-2H3,(H2,17,18,21)
InChIKeyCYXGGFFKXBVPMN-UHFFFAOYSA-N
XLogP2.76
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pentanamide;hydrochloride
CID 119328988
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111603963
2-methyl-3-oxo-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
CID 122065646
1-[(1-hydroxycyclohexyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 111455786
1-(3-ethyl-2-hydroxypentyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111115235
4-amino-3-methoxy-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]butanamide;hydrochloride
CID 120592709
1-amino-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]cyclohexane-1-carboxamide
CID 119328993
1-(1,3-dimethylpyrazol-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 126784097
2-amino-2-(4-methylphenyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 120668636
1-(5-fluoro-2-pyridinyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 86800062
2,4-difluoro-5-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 122145800
2-(2-aminoethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 120634282

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The IUPAC name of 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea (CID 111450720) is 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The canonical SMILES for 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is CCC(CC)C(O)CNC(=O)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
The InChIKey is CYXGGFFKXBVPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-3-8(4-2)9(20)5-17-12(21)18-6-11-19-10(7-22-11)13(14,15)16/h7-9,20H,3-6H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea?
1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea has a molecular weight of 339.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-hydroxypentyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea is sourced from PubChem (CID 111450720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).