1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea

C17H22FN3O2S — CID 166187358

IUPAC1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESCCC(C)c1csc(NC(=O)NCC(C)(O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O2S/c1-4-11(2)14-9-24-16(20-14)21-15(22)19-10-17(3,23)12-5-7-13(18)8-6-12/h5-9,11,23H,4,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyADIYOKLIGNTCJF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.82
Rot. Bonds6

About 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea

1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea (PubChem CID 166187358) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea
PubChem CID166187358
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea
SMILESCCC(C)c1csc(NC(=O)NCC(C)(O)c2ccc(F)cc2)n1
InChIInChI=1S/C17H22FN3O2S/c1-4-11(2)14-9-24-16(20-14)21-15(22)19-10-17(3,23)12-5-7-13(18)8-6-12/h5-9,11,23H,4,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyADIYOKLIGNTCJF-UHFFFAOYSA-N
XLogP3.82
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828517
1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828542
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 45828550
1-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407870
1-(4-(2-(4-Fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-3-(2-hydroxyethyl)urea
CID 171753813
1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 45828543
1-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 95767334
1-[(2R)-2-(3-fluorophenyl)-2-hydroxypropyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
CID 164636293
N-(4-{2-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl}-1,3-thiazol-2-yl)acetamide
CID 86649988
N-(4-{2-[2-fluoro-4-(hydroxymethyl)phenyl]ethyl}-1,3-thiazol-2-yl)acetamide
CID 86650028
2-(2,4-difluorophenyl)-2-hydroxy-N-[4-[(1Z,3E)-1-(methylamino)penta-1,3-dien-3-yl]-1,3-thiazol-2-yl]acetamide
CID 142893131
1-[4-[2-(4-Fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 171407729

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The IUPAC name of 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea (CID 166187358) is 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea.
What is the SMILES notation for 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The canonical SMILES for 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea is CCC(C)c1csc(NC(=O)NCC(C)(O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea?
The InChIKey is ADIYOKLIGNTCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-4-11(2)14-9-24-16(20-14)21-15(22)19-10-17(3,23)12-5-7-13(18)8-6-12/h5-9,11,23H,4,10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea?
1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea has a molecular weight of 351.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-1,3-thiazol-2-yl)-3-[2-(4-fluorophenyl)-2-hydroxypropyl]urea is sourced from PubChem (CID 166187358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).