3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea

C18H16F2N4O3S2 — CID 177198500

IUPAC3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea
SMILESCNS(=O)c1cccc(N(C)C(=O)Nc2ncc(Oc3cc(F)cc(F)c3)s2)c1
InChIInChI=1S/C18H16F2N4O3S2/c1-21-29(26)15-5-3-4-13(9-15)24(2)18(25)23-17-22-10-16(28-17)27-14-7-11(19)6-12(20)8-14/h3-10,21H,1-2H3,(H,22,23,25)
InChIKeyOIRIRLWMRZUMSI-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.12
Rot. Bonds6

About 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea

3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea (PubChem CID 177198500) has the molecular formula C18H16F2N4O3S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea.

Molecular Properties

Compound Name3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea
PubChem CID177198500
Molecular FormulaC18H16F2N4O3S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Name3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea
SMILESCNS(=O)c1cccc(N(C)C(=O)Nc2ncc(Oc3cc(F)cc(F)c3)s2)c1
InChIInChI=1S/C18H16F2N4O3S2/c1-21-29(26)15-5-3-4-13(9-15)24(2)18(25)23-17-22-10-16(28-17)27-14-7-11(19)6-12(20)8-14/h3-10,21H,1-2H3,(H,22,23,25)
InChIKeyOIRIRLWMRZUMSI-UHFFFAOYSA-N
XLogP4.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-morpholin-4-ylsulfinylphenyl)urea
CID 177198756
1-(3-aminosulfanylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198734
3-[5-(2,6-difluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-1-methylurea
CID 177198509
1-(5-cyclopropylsulfinamoyl-2-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198370
1-(2-fluoro-3-methylphenyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198457
3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(1,3-oxazol-2-yl)urea
CID 177198519
1-[3-(dimethylaminosulfanyl)phenyl]-1-methyl-3-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]urea
CID 177198311
3-[5-(3-chloro-5-fluorophenoxy)-1,3-thiazol-2-yl]-1-[3-(cyclopropylamino)sulfanyl-4-fluorophenyl]-1-methylurea
CID 177198333
3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-nitrophenyl)urea
CID 177198430
3-[5-(3-chlorophenoxy)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-1-methylurea
CID 177198373
1-(1,3-benzoxazol-2-yl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-methylurea
CID 177198573
3-[5-(4-fluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(1,3-thiazol-2-yl)urea
CID 177198466

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea?
The IUPAC name of 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea (CID 177198500) is 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea.
What is the SMILES notation for 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea?
The canonical SMILES for 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea is CNS(=O)c1cccc(N(C)C(=O)Nc2ncc(Oc3cc(F)cc(F)c3)s2)c1.
What is the InChIKey of 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea?
The InChIKey is OIRIRLWMRZUMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S2/c1-21-29(26)15-5-3-4-13(9-15)24(2)18(25)23-17-22-10-16(28-17)27-14-7-11(19)6-12(20)8-14/h3-10,21H,1-2H3,(H,22,23,25).
What are the key properties of 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea?
3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea has a molecular weight of 438.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-difluorophenoxy)-1,3-thiazol-2-yl]-1-methyl-1-(3-methylsulfinamoylphenyl)urea is sourced from PubChem (CID 177198500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).