2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol

C12H11N3S — CID 135764863

IUPAC2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol
SMILESSc1ccccc1/C=N/Nc1ccccn1
InChIInChI=1S/C12H11N3S/c16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12/h1-9,16H,(H,13,15)/b14-9+
InChIKeyINCHANCIPURAPN-NTEUORMPSA-N
MW229.31 g/mol
LogP2.82
Rot. Bonds3

About 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol

2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol (PubChem CID 135764863) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol.

Molecular Properties

Compound Name2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol
PubChem CID135764863
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol
SMILESSc1ccccc1/C=N/Nc1ccccn1
InChIInChI=1S/C12H11N3S/c16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12/h1-9,16H,(H,13,15)/b14-9+
InChIKeyINCHANCIPURAPN-NTEUORMPSA-N
XLogP2.82
TPSA37.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol?
The IUPAC name of 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol (CID 135764863) is 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol.
What is the SMILES notation for 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol?
The canonical SMILES for 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol is Sc1ccccc1/C=N/Nc1ccccn1.
What is the InChIKey of 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol?
The InChIKey is INCHANCIPURAPN-NTEUORMPSA-N. The full InChI is InChI=1S/C12H11N3S/c16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12/h1-9,16H,(H,13,15)/b14-9+.
What are the key properties of 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol?
2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol has a molecular weight of 229.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]benzenethiol is sourced from PubChem (CID 135764863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).