1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H19BrN4O2S — CID 146526281

IUPAC1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O2S/c21-15-7-9-16(10-8-15)28(27,23-12-22)25-20(26)24-19-17-5-1-3-13(17)11-14-4-2-6-18(14)19/h7-11H,1-6H2,(H2,23,24,25,26,27)
InChIKeyYMWIGMRQHUTEOG-UHFFFAOYSA-N
MW459.37 g/mol
LogP4.47
Rot. Bonds3

About 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146526281) has the molecular formula C20H19BrN4O2S and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146526281
Molecular FormulaC20H19BrN4O2S
Molecular Weight459.37 g/mol
Exact Mass458.04
IUPAC Name1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O2S/c21-15-7-9-16(10-8-15)28(27,23-12-22)25-20(26)24-19-17-5-1-3-13(17)11-14-4-2-6-18(14)19/h7-11H,1-6H2,(H2,23,24,25,26,27)
InChIKeyYMWIGMRQHUTEOG-UHFFFAOYSA-N
XLogP4.47
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-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-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146526281) is 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1.
What is the InChIKey of 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YMWIGMRQHUTEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2S/c21-15-7-9-16(10-8-15)28(27,23-12-22)25-20(26)24-19-17-5-1-3-13(17)11-14-4-2-6-18(14)19/h7-11H,1-6H2,(H2,23,24,25,26,27).
What are the key properties of 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 459.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[S-(4-bromophenyl)-N-cyanosulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146526281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).