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

C16H20FN3O3S2 — CID 25205502

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)CS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C16H20FN3O3S2/c1-11(2)9-25(22,23)10-14-8-24-16(19-14)20-15(21)18-7-12-4-3-5-13(17)6-12/h3-6,8,11H,7,9-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyDZMSGNCNKUXPIV-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.17
Rot. Bonds7

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

1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 25205502) has the molecular formula C16H20FN3O3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID25205502
Molecular FormulaC16H20FN3O3S2
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)CS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C16H20FN3O3S2/c1-11(2)9-25(22,23)10-14-8-24-16(19-14)20-15(21)18-7-12-4-3-5-13(17)6-12/h3-6,8,11H,7,9-10H2,1-2H3,(H2,18,19,20,21)
InChIKeyDZMSGNCNKUXPIV-UHFFFAOYSA-N
XLogP3.17
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.17
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-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea (CID 25205502) is 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea is CC(C)CS(=O)(=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is DZMSGNCNKUXPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3S2/c1-11(2)9-25(22,23)10-14-8-24-16(19-14)20-15(21)18-7-12-4-3-5-13(17)6-12/h3-6,8,11H,7,9-10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 385.49 g/mol, XLogP of 3.17, 7 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-(2-methylpropylsulfonylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25205502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).