3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

C14H21FN2O3S — CID 97223799

IUPAC3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)NCC[S@](=O)c1ccccc1F
InChIInChI=1S/C14H21FN2O3S/c1-14(2,19)10-17(3)13(18)16-8-9-21(20)12-7-5-4-6-11(12)15/h4-7,19H,8-10H2,1-3H3,(H,16,18)/t21-/m0/s1
InChIKeyCGGYKMYAFKEONY-NRFANRHFSA-N
MW316.40 g/mol
LogP1.35
Rot. Bonds6

About 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (PubChem CID 97223799) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
PubChem CID97223799
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)NCC[S@](=O)c1ccccc1F
InChIInChI=1S/C14H21FN2O3S/c1-14(2,19)10-17(3)13(18)16-8-9-21(20)12-7-5-4-6-11(12)15/h4-7,19H,8-10H2,1-3H3,(H,16,18)/t21-/m0/s1
InChIKeyCGGYKMYAFKEONY-NRFANRHFSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (CID 97223799) is 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is CN(CC(C)(C)O)C(=O)NCC[S@](=O)c1ccccc1F.
What is the InChIKey of 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The InChIKey is CGGYKMYAFKEONY-NRFANRHFSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-14(2,19)10-17(3)13(18)16-8-9-21(20)12-7-5-4-6-11(12)15/h4-7,19H,8-10H2,1-3H3,(H,16,18)/t21-/m0/s1.
What are the key properties of 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea has a molecular weight of 316.40 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-(2-fluorophenyl)sulfinyl]ethyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 97223799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).