1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

C13H14ClFN4O2S — CID 72858536

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCSCc1noc(CNC(=O)Nc2cc(C)c(F)cc2Cl)n1
InChIInChI=1S/C13H14ClFN4O2S/c1-7-3-10(8(14)4-9(7)15)17-13(20)16-5-12-18-11(6-22-2)19-21-12/h3-4H,5-6H2,1-2H3,(H2,16,17,20)
InChIKeyOKQWOMIHJKAGSK-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.36
Rot. Bonds5

About 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 72858536) has the molecular formula C13H14ClFN4O2S and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID72858536
Molecular FormulaC13H14ClFN4O2S
Molecular Weight344.80 g/mol
Exact Mass344.05
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCSCc1noc(CNC(=O)Nc2cc(C)c(F)cc2Cl)n1
InChIInChI=1S/C13H14ClFN4O2S/c1-7-3-10(8(14)4-9(7)15)17-13(20)16-5-12-18-11(6-22-2)19-21-12/h3-4H,5-6H2,1-2H3,(H2,16,17,20)
InChIKeyOKQWOMIHJKAGSK-UHFFFAOYSA-N
XLogP3.36
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 72882705
4,6-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 91797993
1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 31224841
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2,4-difluorophenyl)urea
CID 47081549
5-hydroxy-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-2-carboxamide
CID 91796432
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72908101
1,1-difluoro-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344687
3-chloro-N-(2-chloro-4-fluoro-5-methylphenyl)propanamide
CID 130520854
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 118783630
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
CID 154903172
N-(2-chloro-4-fluoro-5-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 112734747

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 72858536) is 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is CSCc1noc(CNC(=O)Nc2cc(C)c(F)cc2Cl)n1.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is OKQWOMIHJKAGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O2S/c1-7-3-10(8(14)4-9(7)15)17-13(20)16-5-12-18-11(6-22-2)19-21-12/h3-4H,5-6H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 344.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 72858536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).