1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea

C18H20N2O2S — CID 86791983

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCS(=O)c1ccc(CNC(=O)NC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O2S/c1-23(22)17-8-6-13(7-9-17)12-19-18(21)20-16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-12H2,1H3,(H2,19,20,21)
InChIKeyJXFYQMALJFEHKS-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.39
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea

1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea (PubChem CID 86791983) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea
PubChem CID86791983
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea
SMILESCS(=O)c1ccc(CNC(=O)NC2Cc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O2S/c1-23(22)17-8-6-13(7-9-17)12-19-18(21)20-16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-12H2,1H3,(H2,19,20,21)
InChIKeyJXFYQMALJFEHKS-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea (CID 86791983) is 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea is CS(=O)c1ccc(CNC(=O)NC2Cc3ccccc3C2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea?
The InChIKey is JXFYQMALJFEHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-23(22)17-8-6-13(7-9-17)12-19-18(21)20-16-10-14-4-2-3-5-15(14)11-16/h2-9,16H,10-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea?
1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea has a molecular weight of 328.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-3-[(4-methylsulfinylphenyl)methyl]urea is sourced from PubChem (CID 86791983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).