2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide

C21H19BrN4O2S — CID 55966633

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)c2ccccc2Sc2ccc(Br)cn2)c1
InChIInChI=1S/C21H19BrN4O2S/c1-26(2)16-7-5-6-14(12-16)20(27)24-25-21(28)17-8-3-4-9-18(17)29-19-11-10-15(22)13-23-19/h3-13H,1-2H3,(H,24,27)(H,25,28)
InChIKeyBPBTZMDDPVQOPC-UHFFFAOYSA-N
MW471.38 g/mol
LogP4.14
Rot. Bonds5

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide (PubChem CID 55966633) has the molecular formula C21H19BrN4O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide
PubChem CID55966633
Molecular FormulaC21H19BrN4O2S
Molecular Weight471.38 g/mol
Exact Mass470.04
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)c2ccccc2Sc2ccc(Br)cn2)c1
InChIInChI=1S/C21H19BrN4O2S/c1-26(2)16-7-5-6-14(12-16)20(27)24-25-21(28)17-8-3-4-9-18(17)29-19-11-10-15(22)13-23-19/h3-13H,1-2H3,(H,24,27)(H,25,28)
InChIKeyBPBTZMDDPVQOPC-UHFFFAOYSA-N
XLogP4.14
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide (CID 55966633) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide is CN(C)c1cccc(C(=O)NNC(=O)c2ccccc2Sc2ccc(Br)cn2)c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide?
The InChIKey is BPBTZMDDPVQOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2S/c1-26(2)16-7-5-6-14(12-16)20(27)24-25-21(28)17-8-3-4-9-18(17)29-19-11-10-15(22)13-23-19/h3-13H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide has a molecular weight of 471.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N'-[3-(dimethylamino)benzoyl]benzohydrazide is sourced from PubChem (CID 55966633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).