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

C17H19N3O3S2 — CID 46386193

IUPAC1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C17H19N3O3S2/c1-24-15-5-3-4-13(10-15)18-17(21)19-14-7-6-12-8-9-20(16(12)11-14)25(2,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,21)
InChIKeyXAGVCOUGJHKDLY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.37
Rot. Bonds4

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

1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea (PubChem CID 46386193) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
PubChem CID46386193
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c1
InChIInChI=1S/C17H19N3O3S2/c1-24-15-5-3-4-13(10-15)18-17(21)19-14-7-6-12-8-9-20(16(12)11-14)25(2,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,21)
InChIKeyXAGVCOUGJHKDLY-UHFFFAOYSA-N
XLogP3.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea (CID 46386193) is 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea is CSc1cccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea?
The InChIKey is XAGVCOUGJHKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-24-15-5-3-4-13(10-15)18-17(21)19-14-7-6-12-8-9-20(16(12)11-14)25(2,22)23/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea?
1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea has a molecular weight of 377.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea is sourced from PubChem (CID 46386193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).