N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide

C13H10BrN3O2S — CID 43046479

IUPACN'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN3O2S/c14-9-5-3-8(4-6-9)11(18)16-17-12(19)10-2-1-7-15-13(10)20/h1-7H,(H,15,20)(H,16,18)(H,17,19)
InChIKeyJFRGLASSCVBRMR-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.58
Rot. Bonds2

About N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide

N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide (PubChem CID 43046479) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide
PubChem CID43046479
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC NameN'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN3O2S/c14-9-5-3-8(4-6-9)11(18)16-17-12(19)10-2-1-7-15-13(10)20/h1-7H,(H,15,20)(H,16,18)(H,17,19)
InChIKeyJFRGLASSCVBRMR-UHFFFAOYSA-N
XLogP2.58
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The IUPAC name of N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide (CID 43046479) is N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The canonical SMILES for N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide is O=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(Br)cc1.
What is the InChIKey of N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The InChIKey is JFRGLASSCVBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c14-9-5-3-8(4-6-9)11(18)16-17-12(19)10-2-1-7-15-13(10)20/h1-7H,(H,15,20)(H,16,18)(H,17,19).
What are the key properties of N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide has a molecular weight of 352.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromobenzoyl)-2-sulfanylidene-1H-pyridine-3-carbohydrazide is sourced from PubChem (CID 43046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).