1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea

C13H14FN3O3S2 — CID 25205670

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3O3S2/c1-22(19,20)8-11-7-21-13(16-11)17-12(18)15-6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H2,15,16,17,18)
InChIKeyCXPRWCWSBWSUOE-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.15
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 25205670) has the molecular formula C13H14FN3O3S2 and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID25205670
Molecular FormulaC13H14FN3O3S2
Molecular Weight343.41 g/mol
Exact Mass343.05
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3O3S2/c1-22(19,20)8-11-7-21-13(16-11)17-12(18)15-6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H2,15,16,17,18)
InChIKeyCXPRWCWSBWSUOE-UHFFFAOYSA-N
XLogP2.15
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea (CID 25205670) is 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea is CS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is CXPRWCWSBWSUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S2/c1-22(19,20)8-11-7-21-13(16-11)17-12(18)15-6-9-3-2-4-10(14)5-9/h2-5,7H,6,8H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 343.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-(methylsulfonylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25205670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).