1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea

C16H20FN3O3S2 — CID 166252230

IUPAC1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)Nc1ncc(-c2ccccc2F)s1
InChIInChI=1S/C16H20FN3O3S2/c1-4-25(22,23)10-11(2)20(3)16(21)19-15-18-9-14(24-15)12-7-5-6-8-13(12)17/h5-9,11H,4,10H2,1-3H3,(H,18,19,21)
InChIKeyWFPMQXMFUYNXRP-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.24
Rot. Bonds6

About 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea

1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea (PubChem CID 166252230) has the molecular formula C16H20FN3O3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea
PubChem CID166252230
Molecular FormulaC16H20FN3O3S2
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC Name1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea
SMILESCCS(=O)(=O)CC(C)N(C)C(=O)Nc1ncc(-c2ccccc2F)s1
InChIInChI=1S/C16H20FN3O3S2/c1-4-25(22,23)10-11(2)20(3)16(21)19-15-18-9-14(24-15)12-7-5-6-8-13(12)17/h5-9,11H,4,10H2,1-3H3,(H,18,19,21)
InChIKeyWFPMQXMFUYNXRP-UHFFFAOYSA-N
XLogP3.24
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea?
The IUPAC name of 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea (CID 166252230) is 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea.
What is the SMILES notation for 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea?
The canonical SMILES for 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea is CCS(=O)(=O)CC(C)N(C)C(=O)Nc1ncc(-c2ccccc2F)s1.
What is the InChIKey of 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea?
The InChIKey is WFPMQXMFUYNXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S2/c1-4-25(22,23)10-11(2)20(3)16(21)19-15-18-9-14(24-15)12-7-5-6-8-13(12)17/h5-9,11H,4,10H2,1-3H3,(H,18,19,21).
What are the key properties of 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea?
1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea has a molecular weight of 385.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonylpropan-2-yl)-3-[5-(2-fluorophenyl)-1,3-thiazol-2-yl]-1-methylurea is sourced from PubChem (CID 166252230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).