1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

C15H14FN3O2S — CID 71870259

IUPAC1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCc1ncc(C)s1
InChIInChI=1S/C15H14FN3O2S/c1-3-6-21-13-7-11(16)4-5-12(13)19-15(20)18-9-14-17-8-10(2)22-14/h1,4-5,7-8H,6,9H2,2H3,(H2,18,19,20)
InChIKeyNSQPNUABBTYHOX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.92
Rot. Bonds5

About 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea

1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 71870259) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID71870259
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESC#CCOc1cc(F)ccc1NC(=O)NCc1ncc(C)s1
InChIInChI=1S/C15H14FN3O2S/c1-3-6-21-13-7-11(16)4-5-12(13)19-15(20)18-9-14-17-8-10(2)22-14/h1,4-5,7-8H,6,9H2,2H3,(H2,18,19,20)
InChIKeyNSQPNUABBTYHOX-UHFFFAOYSA-N
XLogP2.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea (CID 71870259) is 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is C#CCOc1cc(F)ccc1NC(=O)NCc1ncc(C)s1.
What is the InChIKey of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is NSQPNUABBTYHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-3-6-21-13-7-11(16)4-5-12(13)19-15(20)18-9-14-17-8-10(2)22-14/h1,4-5,7-8H,6,9H2,2H3,(H2,18,19,20).
What are the key properties of 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea?
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 319.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 71870259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).