4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide

C14H12BrN3O3S — CID 2437190

IUPAC4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
SMILESO=C(CSc1cccc[n+]1[O-])NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O3S/c15-11-6-4-10(5-7-11)14(20)17-16-12(19)9-22-13-3-1-2-8-18(13)21/h1-8H,9H2,(H,16,19)(H,17,20)
InChIKeyCUMNISGWSRCNIY-UHFFFAOYSA-N
MW382.24 g/mol
LogP1.64
Rot. Bonds4

About 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide

4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide (PubChem CID 2437190) has the molecular formula C14H12BrN3O3S and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
PubChem CID2437190
Molecular FormulaC14H12BrN3O3S
Molecular Weight382.24 g/mol
Exact Mass380.98
IUPAC Name4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide
SMILESO=C(CSc1cccc[n+]1[O-])NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrN3O3S/c15-11-6-4-10(5-7-11)14(20)17-16-12(19)9-22-13-3-1-2-8-18(13)21/h1-8H,9H2,(H,16,19)(H,17,20)
InChIKeyCUMNISGWSRCNIY-UHFFFAOYSA-N
XLogP1.64
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide (CID 2437190) is 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide is O=C(CSc1cccc[n+]1[O-])NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide?
The InChIKey is CUMNISGWSRCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3S/c15-11-6-4-10(5-7-11)14(20)17-16-12(19)9-22-13-3-1-2-8-18(13)21/h1-8H,9H2,(H,16,19)(H,17,20).
What are the key properties of 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide?
4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide has a molecular weight of 382.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 2437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).