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

C16H22F2N2O2S — CID 71990756

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
SMILESCSC1(CNC(=O)NC(C)c2ccc(F)c(F)c2)CCOCC1
InChIInChI=1S/C16H22F2N2O2S/c1-11(12-3-4-13(17)14(18)9-12)20-15(21)19-10-16(23-2)5-7-22-8-6-16/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyBKDJWZQPGHUTRY-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.24
Rot. Bonds5

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

1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea (PubChem CID 71990756) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
PubChem CID71990756
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
SMILESCSC1(CNC(=O)NC(C)c2ccc(F)c(F)c2)CCOCC1
InChIInChI=1S/C16H22F2N2O2S/c1-11(12-3-4-13(17)14(18)9-12)20-15(21)19-10-16(23-2)5-7-22-8-6-16/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21)
InChIKeyBKDJWZQPGHUTRY-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(3-Fluorophenyl)methyl]-3-methyl-3-[(4-methyloxan-4-YL)methyl]urea
CID 71686940
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 71855699
1-[1-(4-Fluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990752
1-[1-(3-Fluorophenyl)propan-2-yl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 75374826
1-[(3-Fluorophenyl)methyl]-3-methyl-3-[(oxan-4-YL)methyl]urea
CID 91914985
1-[(4-Fluorophenyl)methyl]-3-[(4-methyloxan-4-yl)methyl]urea
CID 110875703
3-[(4-Fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
US20240262804, Example 10
CID 172430217
US20240262804, Example 12
CID 172430219
US20240262804, Example 121
CID 172430275
US20240262804, Example 122
CID 172430276
US20240262804, Example 124
CID 172430277

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea (CID 71990756) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea is CSC1(CNC(=O)NC(C)c2ccc(F)c(F)c2)CCOCC1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is BKDJWZQPGHUTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-11(12-3-4-13(17)14(18)9-12)20-15(21)19-10-16(23-2)5-7-22-8-6-16/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea?
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 344.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 71990756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).