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1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea

C17H20N4O2S — CID 146318114

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
SMILESCn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C17H20N4O2S/c1-21-9-8-15(19-21)24(23)20-17(22)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16/h8-10H,2-7H2,1H3,(H2,18,20,22)
InChIKeyGYIIOJYLJVAYMG-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.24
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea (PubChem CID 146318114) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
PubChem CID146318114
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
SMILESCn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C17H20N4O2S/c1-21-9-8-15(19-21)24(23)20-17(22)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16/h8-10H,2-7H2,1H3,(H2,18,20,22)
InChIKeyGYIIOJYLJVAYMG-UHFFFAOYSA-N
XLogP2.24
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea (CID 146318114) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea is Cn1ccc(S(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea?
The InChIKey is GYIIOJYLJVAYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-21-9-8-15(19-21)24(23)20-17(22)18-16-13-6-2-4-11(13)10-12-5-3-7-14(12)16/h8-10H,2-7H2,1H3,(H2,18,20,22).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea has a molecular weight of 344.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea is sourced from PubChem (CID 146318114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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