1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea

C15H18FN3O2S — CID 78882590

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCc2csc(C)n2)cc1F
InChIInChI=1S/C15H18FN3O2S/c1-10-19-12(9-22-10)5-6-17-15(20)18-8-11-3-4-14(21-2)13(16)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,18,20)
InChIKeyZPWWCCVLUCWISF-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.64
Rot. Bonds6

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

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 78882590) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
PubChem CID78882590
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
SMILESCOc1ccc(CNC(=O)NCCc2csc(C)n2)cc1F
InChIInChI=1S/C15H18FN3O2S/c1-10-19-12(9-22-10)5-6-17-15(20)18-8-11-3-4-14(21-2)13(16)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,18,20)
InChIKeyZPWWCCVLUCWISF-UHFFFAOYSA-N
XLogP2.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea (CID 78882590) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is COc1ccc(CNC(=O)NCCc2csc(C)n2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
The InChIKey is ZPWWCCVLUCWISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-10-19-12(9-22-10)5-6-17-15(20)18-8-11-3-4-14(21-2)13(16)7-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 323.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 78882590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).