1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea

C18H21N3O3S2 — CID 46386100

IUPAC1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc21
InChIInChI=1S/C18H21N3O3S2/c1-3-26(23,24)21-10-9-13-7-8-15(12-17(13)21)20-18(22)19-14-5-4-6-16(11-14)25-2/h4-8,11-12H,3,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyYDJXTUIFGGTHDT-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.76
Rot. Bonds5

About 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea

1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea (PubChem CID 46386100) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea
PubChem CID46386100
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc21
InChIInChI=1S/C18H21N3O3S2/c1-3-26(23,24)21-10-9-13-7-8-15(12-17(13)21)20-18(22)19-14-5-4-6-16(11-14)25-2/h4-8,11-12H,3,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyYDJXTUIFGGTHDT-UHFFFAOYSA-N
XLogP3.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-5-yl)urea
CID 46389806
1-(4-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386236
1-butan-2-yl-3-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386113
1-(2-methoxyphenyl)-3-(1-propylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386154
3-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 27656057
1-(2-methylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386198
1-(1-butylsulfonyl-2,3-dihydroindol-6-yl)-3-(2-methylpropyl)urea
CID 110623674
1-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-fluorophenyl)urea
CID 30374225
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-2-(4-fluorophenyl)acetamide
CID 27656011
1-[(1-benzoyl-2,3-dihydroindol-6-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 53099544
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-(2-methylpropyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386241

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea (CID 46386100) is 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea is CCS(=O)(=O)N1CCc2ccc(NC(=O)Nc3cccc(SC)c3)cc21.
What is the InChIKey of 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea?
The InChIKey is YDJXTUIFGGTHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-3-26(23,24)21-10-9-13-7-8-15(12-17(13)21)20-18(22)19-14-5-4-6-16(11-14)25-2/h4-8,11-12H,3,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea?
1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea has a molecular weight of 391.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-2,3-dihydroindol-6-yl)-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46386100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).