3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C17H18FN3O2S — CID 71866426

IUPAC3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1c(C(C)NC(=O)N(C)Cc2nccs2)oc2ccc(F)cc12
InChIInChI=1S/C17H18FN3O2S/c1-10-13-8-12(18)4-5-14(13)23-16(10)11(2)20-17(22)21(3)9-15-19-6-7-24-15/h4-8,11H,9H2,1-3H3,(H,20,22)
InChIKeyCTNGWNNMKUNKOA-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.24
Rot. Bonds4

About 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 71866426) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID71866426
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCc1c(C(C)NC(=O)N(C)Cc2nccs2)oc2ccc(F)cc12
InChIInChI=1S/C17H18FN3O2S/c1-10-13-8-12(18)4-5-14(13)23-16(10)11(2)20-17(22)21(3)9-15-19-6-7-24-15/h4-8,11H,9H2,1-3H3,(H,20,22)
InChIKeyCTNGWNNMKUNKOA-UHFFFAOYSA-N
XLogP4.24
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 71866426) is 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is Cc1c(C(C)NC(=O)N(C)Cc2nccs2)oc2ccc(F)cc12.
What is the InChIKey of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is CTNGWNNMKUNKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-10-13-8-12(18)4-5-14(13)23-16(10)11(2)20-17(22)21(3)9-15-19-6-7-24-15/h4-8,11H,9H2,1-3H3,(H,20,22).
What are the key properties of 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 347.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 71866426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).