1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea

C14H12ClFN2OS — CID 978234

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN2OS/c1-20-13-5-3-2-4-12(13)18-14(19)17-9-6-7-11(16)10(15)8-9/h2-8H,1H3,(H2,17,18,19)
InChIKeyTWNJCUOBJMLXPL-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.84
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea

1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea (PubChem CID 978234) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea
PubChem CID978234
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea
SMILESCSc1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN2OS/c1-20-13-5-3-2-4-12(13)18-14(19)17-9-6-7-11(16)10(15)8-9/h2-8H,1H3,(H2,17,18,19)
InChIKeyTWNJCUOBJMLXPL-UHFFFAOYSA-N
XLogP4.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea (CID 978234) is 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea is CSc1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea?
The InChIKey is TWNJCUOBJMLXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c1-20-13-5-3-2-4-12(13)18-14(19)17-9-6-7-11(16)10(15)8-9/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea?
1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea has a molecular weight of 310.78 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-methylsulfanylphenyl)urea is sourced from PubChem (CID 978234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).