1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea

C16H16F2N2O2S — CID 3837878

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H16F2N2O2S/c1-23-14-4-2-3-12(9-14)20-16(21)19-10-11-5-7-13(8-6-11)22-15(17)18/h2-9,15H,10H2,1H3,(H2,19,20,21)
InChIKeyQQSZLQKVVFFRJS-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.33
Rot. Bonds6

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 3837878) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID3837878
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H16F2N2O2S/c1-23-14-4-2-3-12(9-14)20-16(21)19-10-11-5-7-13(8-6-11)22-15(17)18/h2-9,15H,10H2,1H3,(H2,19,20,21)
InChIKeyQQSZLQKVVFFRJS-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-[[4-(difluoromethoxy)phenyl]methyl]urea
CID 55738771
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
1-[3-(difluoromethoxy)phenyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]urea
CID 55738445
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56567827
1-[2-(4-ethoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 3695787
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-methyl-3-nitrophenyl)urea
CID 55696927
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 38402714

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 3837878) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is QQSZLQKVVFFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c1-23-14-4-2-3-12(9-14)20-16(21)19-10-11-5-7-13(8-6-11)22-15(17)18/h2-9,15H,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 338.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 3837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).