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

C19H19N5O2S — CID 142490221

IUPAC1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1
InChIInChI=1S/C19H19N5O2S/c20-12-22-27(26,15-6-3-9-21-11-15)24-19(25)23-18-16-7-1-4-13(16)10-14-5-2-8-17(14)18/h3,6,9-11H,1-2,4-5,7-8H2,(H2,22,23,24,25,26)
InChIKeyBTNVNDWLDGUCMY-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.10
Rot. Bonds3

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

1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490221) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490221
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1
InChIInChI=1S/C19H19N5O2S/c20-12-22-27(26,15-6-3-9-21-11-15)24-19(25)23-18-16-7-1-4-13(16)10-14-5-2-8-17(14)18/h3,6,9-11H,1-2,4-5,7-8H2,(H2,22,23,24,25,26)
InChIKeyBTNVNDWLDGUCMY-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-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490221) is 1-(N-cyano-S-pyridin-3-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-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cccnc1.
What is the InChIKey of 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is BTNVNDWLDGUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c20-12-22-27(26,15-6-3-9-21-11-15)24-19(25)23-18-16-7-1-4-13(16)10-14-5-2-8-17(14)18/h3,6,9-11H,1-2,4-5,7-8H2,(H2,22,23,24,25,26).
What are the key properties of 1-(N-cyano-S-pyridin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(N-cyano-S-pyridin-3-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-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).