1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea

C16H20FN3OS — CID 71795545

IUPAC1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN3OS/c1-10-13(9-18-15(21)20-16(2,3)4)22-14(19-10)11-7-5-6-8-12(11)17/h5-8H,9H2,1-4H3,(H2,18,20,21)
InChIKeyOLRQWSQZMKSNPY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.86
Rot. Bonds3

About 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea

1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea (PubChem CID 71795545) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
PubChem CID71795545
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)NC(C)(C)C
InChIInChI=1S/C16H20FN3OS/c1-10-13(9-18-15(21)20-16(2,3)4)22-14(19-10)11-7-5-6-8-12(11)17/h5-8H,9H2,1-4H3,(H2,18,20,21)
InChIKeyOLRQWSQZMKSNPY-UHFFFAOYSA-N
XLogP3.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea (CID 71795545) is 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea is Cc1nc(-c2ccccc2F)sc1CNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea?
The InChIKey is OLRQWSQZMKSNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-10-13(9-18-15(21)20-16(2,3)4)22-14(19-10)11-7-5-6-8-12(11)17/h5-8H,9H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea?
1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea has a molecular weight of 321.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]urea is sourced from PubChem (CID 71795545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).