2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol

C21H15N3S — CID 136611354

IUPAC2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol
SMILESSc1ccccc1-c1ccnc(-c2ccccn2)c1-c1ccccn1
InChIInChI=1S/C21H15N3S/c25-19-10-2-1-7-15(19)16-11-14-24-21(18-9-4-6-13-23-18)20(16)17-8-3-5-12-22-17/h1-14,25H
InChIKeyBUMJAIVZJNQABN-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.16
Rot. Bonds3

About 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol

2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol (PubChem CID 136611354) has the molecular formula C21H15N3S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol.

Molecular Properties

Compound Name2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol
PubChem CID136611354
Molecular FormulaC21H15N3S
Molecular Weight341.44 g/mol
Exact Mass341.10
IUPAC Name2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol
SMILESSc1ccccc1-c1ccnc(-c2ccccn2)c1-c1ccccn1
InChIInChI=1S/C21H15N3S/c25-19-10-2-1-7-15(19)16-11-14-24-21(18-9-4-6-13-23-18)20(16)17-8-3-5-12-22-17/h1-14,25H
InChIKeyBUMJAIVZJNQABN-UHFFFAOYSA-N
XLogP5.16
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol?
The IUPAC name of 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol (CID 136611354) is 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol.
What is the SMILES notation for 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol?
The canonical SMILES for 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol is Sc1ccccc1-c1ccnc(-c2ccccn2)c1-c1ccccn1.
What is the InChIKey of 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol?
The InChIKey is BUMJAIVZJNQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S/c25-19-10-2-1-7-15(19)16-11-14-24-21(18-9-4-6-13-23-18)20(16)17-8-3-5-12-22-17/h1-14,25H.
What are the key properties of 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol?
2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol has a molecular weight of 341.44 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dipyridin-2-yl-4-pyridinyl)benzenethiol is sourced from PubChem (CID 136611354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).