1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C14H14F3N3O2S — CID 71868472

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NCc2c(F)cccc2OC(F)F)s1
InChIInChI=1S/C14H14F3N3O2S/c1-8-18-5-9(23-8)6-19-14(21)20-7-10-11(15)3-2-4-12(10)22-13(16)17/h2-5,13H,6-7H2,1H3,(H2,19,20,21)
InChIKeyHGKMYKPVLSKXRV-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.19
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 71868472) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID71868472
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)NCc2c(F)cccc2OC(F)F)s1
InChIInChI=1S/C14H14F3N3O2S/c1-8-18-5-9(23-8)6-19-14(21)20-7-10-11(15)3-2-4-12(10)22-13(16)17/h2-5,13H,6-7H2,1H3,(H2,19,20,21)
InChIKeyHGKMYKPVLSKXRV-UHFFFAOYSA-N
XLogP3.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 71868472) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)NCc2c(F)cccc2OC(F)F)s1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is HGKMYKPVLSKXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-8-18-5-9(23-8)6-19-14(21)20-7-10-11(15)3-2-4-12(10)22-13(16)17/h2-5,13H,6-7H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 345.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 71868472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).