1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H19BrFN3O2S — CID 146570754

IUPAC1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1F
InChIInChI=1S/C19H19BrFN3O2S/c20-13-7-8-17(16(21)10-13)27(22,26)24-19(25)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H3,22,23,24,25,26)
InChIKeyYJZNFCHTBCAILQ-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.50
Rot. Bonds2

About 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146570754) has the molecular formula C19H19BrFN3O2S and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146570754
Molecular FormulaC19H19BrFN3O2S
Molecular Weight452.35 g/mol
Exact Mass451.04
IUPAC Name1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1F
InChIInChI=1S/C19H19BrFN3O2S/c20-13-7-8-17(16(21)10-13)27(22,26)24-19(25)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H3,22,23,24,25,26)
InChIKeyYJZNFCHTBCAILQ-UHFFFAOYSA-N
XLogP4.50
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-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-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146570754) is 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(Br)cc1F.
What is the InChIKey of 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is YJZNFCHTBCAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O2S/c20-13-7-8-17(16(21)10-13)27(22,26)24-19(25)23-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H3,22,23,24,25,26).
What are the key properties of 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 452.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-bromo-2-fluorophenyl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146570754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).