2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

C15H14BrN3OS — CID 76949576

IUPAC2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESNC(=NO)c1cc2c(nc1Sc1cccc(Br)c1)CCC2
InChIInChI=1S/C15H14BrN3OS/c16-10-4-2-5-11(8-10)21-15-12(14(17)19-20)7-9-3-1-6-13(9)18-15/h2,4-5,7-8,20H,1,3,6H2,(H2,17,19)
InChIKeyJVHCZALMJATRPS-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (PubChem CID 76949576) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
PubChem CID76949576
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESNC(=NO)c1cc2c(nc1Sc1cccc(Br)c1)CCC2
InChIInChI=1S/C15H14BrN3OS/c16-10-4-2-5-11(8-10)21-15-12(14(17)19-20)7-9-3-1-6-13(9)18-15/h2,4-5,7-8,20H,1,3,6H2,(H2,17,19)
InChIKeyJVHCZALMJATRPS-UHFFFAOYSA-N
XLogP3.58
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (CID 76949576) is 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is NC(=NO)c1cc2c(nc1Sc1cccc(Br)c1)CCC2.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The InChIKey is JVHCZALMJATRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c16-10-4-2-5-11(8-10)21-15-12(14(17)19-20)7-9-3-1-6-13(9)18-15/h2,4-5,7-8,20H,1,3,6H2,(H2,17,19).
What are the key properties of 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide has a molecular weight of 364.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is sourced from PubChem (CID 76949576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).