1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H19N5O2S — CID 142490261

IUPAC1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1
InChIInChI=1S/C19H19N5O2S/c20-12-22-27(26,15-7-9-21-10-8-15)24-19(25)23-18-16-5-1-3-13(16)11-14-4-2-6-17(14)18/h7-11H,1-6H2,(H2,22,23,24,25,26)
InChIKeyUKRAFBUIXXPTFI-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.10
Rot. Bonds3

About 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490261) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490261
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1
InChIInChI=1S/C19H19N5O2S/c20-12-22-27(26,15-7-9-21-10-8-15)24-19(25)23-18-16-5-1-3-13(16)11-14-4-2-6-17(14)18/h7-11H,1-6H2,(H2,22,23,24,25,26)
InChIKeyUKRAFBUIXXPTFI-UHFFFAOYSA-N
XLogP3.10
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Related Compounds

NLRP3 inhibitor 3 [PMID: 33255820]
CID 142490216
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-pyrazin-2-ylsulfonylurea
CID 137403460
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-pyridin-2-ylethenyl]sulfonylurea
CID 137537344
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-pyridin-4-ylethenyl]sulfonylurea
CID 137537407
1-(N-cyano-S-pyridin-2-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490201
1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490221
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-pyridin-2-ylsulfonylurea
CID 122480620
3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-1-(pyridine-3-sulfonyl)urea
CID 122480705
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-pyridin-4-ylsulfonylurea
CID 137403916
US11724992, Example 415
CID 137453117
US11724992, Example 276
CID 137453124
US11724992, Example 413
CID 137453130

Frequently Asked Questions

What is the IUPAC name of 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490261) is 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccncc1.
What is the InChIKey of 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is UKRAFBUIXXPTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c20-12-22-27(26,15-7-9-21-10-8-15)24-19(25)23-18-16-5-1-3-13(16)11-14-4-2-6-17(14)18/h7-11H,1-6H2,(H2,22,23,24,25,26).
What are the key properties of 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 381.46 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-cyano-S-pyridin-4-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).