1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

C18H19N3OS — CID 170600876

IUPAC1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESC=Cc1cc(-c2ccc3c(c2NC(=O)NSC)CCC3)ccn1
InChIInChI=1S/C18H19N3OS/c1-3-14-11-13(9-10-19-14)16-8-7-12-5-4-6-15(12)17(16)20-18(22)21-23-2/h3,7-11H,1,4-6H2,2H3,(H2,20,21,22)
InChIKeyIBFOHNCWZGDAGZ-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.28
Rot. Bonds4

About 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea

1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (PubChem CID 170600876) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.

Molecular Properties

Compound Name1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
PubChem CID170600876
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
SMILESC=Cc1cc(-c2ccc3c(c2NC(=O)NSC)CCC3)ccn1
InChIInChI=1S/C18H19N3OS/c1-3-14-11-13(9-10-19-14)16-8-7-12-5-4-6-15(12)17(16)20-18(22)21-23-2/h3,7-11H,1,4-6H2,2H3,(H2,20,21,22)
InChIKeyIBFOHNCWZGDAGZ-UHFFFAOYSA-N
XLogP4.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 153403889
1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600864
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
1-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388417
1-[5-[2-(2,2-dimethyloxan-4-yl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388592
1-(1-cyclobutylazetidin-3-yl)sulfinyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137402555
1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 155224128
1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 146611581
CID 170600956
CID 170600956
sodium;1-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(5-oxo-4-propan-2-ylpyrazin-2-yl)sulfonylurea;hydride
CID 175340147
3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
CID 174146220
ethane;[5-[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 153403891

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The IUPAC name of 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea (CID 170600876) is 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea.
What is the SMILES notation for 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The canonical SMILES for 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is C=Cc1cc(-c2ccc3c(c2NC(=O)NSC)CCC3)ccn1.
What is the InChIKey of 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
The InChIKey is IBFOHNCWZGDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-3-14-11-13(9-10-19-14)16-8-7-12-5-4-6-15(12)17(16)20-18(22)21-23-2/h3,7-11H,1,4-6H2,2H3,(H2,20,21,22).
What are the key properties of 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea?
1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea has a molecular weight of 325.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea is sourced from PubChem (CID 170600876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).