1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea

C16H17FN2OS — CID 11652421

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCc2cccc(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-21-15-7-3-6-14(11-15)19-16(20)18-9-8-12-4-2-5-13(17)10-12/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20)
InChIKeyGNVSIWLESQIKIC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.91
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea

1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 11652421) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID11652421
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCCc2cccc(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-21-15-7-3-6-14(11-15)19-16(20)18-9-8-12-4-2-5-13(17)10-12/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20)
InChIKeyGNVSIWLESQIKIC-UHFFFAOYSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea (CID 11652421) is 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCCc2cccc(F)c2)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is GNVSIWLESQIKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-21-15-7-3-6-14(11-15)19-16(20)18-9-8-12-4-2-5-13(17)10-12/h2-7,10-11H,8-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 304.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 11652421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).