1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea

C16H23FN2O2S — CID 71990752

IUPAC1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
SMILESCSC1(CNC(=O)NC(C)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C16H23FN2O2S/c1-12(13-3-5-14(17)6-4-13)19-15(20)18-11-16(22-2)7-9-21-10-8-16/h3-6,12H,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyKDDVNUIHECWZHG-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.10
Rot. Bonds5

About 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea

1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea (PubChem CID 71990752) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
PubChem CID71990752
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
SMILESCSC1(CNC(=O)NC(C)c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C16H23FN2O2S/c1-12(13-3-5-14(17)6-4-13)19-15(20)18-11-16(22-2)7-9-21-10-8-16/h3-6,12H,7-11H2,1-2H3,(H2,18,19,20)
InChIKeyKDDVNUIHECWZHG-UHFFFAOYSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea (CID 71990752) is 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea is CSC1(CNC(=O)NC(C)c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is KDDVNUIHECWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-12(13-3-5-14(17)6-4-13)19-15(20)18-11-16(22-2)7-9-21-10-8-16/h3-6,12H,7-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 326.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 71990752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).