4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione

C14H11N3S — CID 106521317

IUPAC4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(Cc2cccnc2)c2ccccc12
InChIInChI=1S/C14H11N3S/c18-14-12-6-2-1-5-11(12)13(16-17-14)8-10-4-3-7-15-9-10/h1-7,9H,8H2,(H,17,18)
InChIKeyPQNDVZIHYDBZTH-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.28
Rot. Bonds2

About 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione

4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione (PubChem CID 106521317) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione
PubChem CID106521317
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione
SMILESS=c1[nH]nc(Cc2cccnc2)c2ccccc12
InChIInChI=1S/C14H11N3S/c18-14-12-6-2-1-5-11(12)13(16-17-14)8-10-4-3-7-15-9-10/h1-7,9H,8H2,(H,17,18)
InChIKeyPQNDVZIHYDBZTH-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyridin-3-ylmethyl)pyridine
CID 14762640
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 27568019
4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one
CID 54588295
N-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 53298155
2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
CID 1307535
3-(pyridin-3-ylmethyl)-1H-pyridazin-6-one
CID 106521313
bis(pyridin-3-ylmethyl)azanium
CID 6946562
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
1-(pyridin-3-ylmethyl)-9H-carbazole
CID 66606806
5-(pyridin-3-ylmethyl)-1H-indazol-3-amine
CID 68672103
4-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 13290136
3-(1H-1,2,4-triazol-5-ylmethyl)pyridine
CID 18700646

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione (CID 106521317) is 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione is S=c1[nH]nc(Cc2cccnc2)c2ccccc12.
What is the InChIKey of 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione?
The InChIKey is PQNDVZIHYDBZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c18-14-12-6-2-1-5-11(12)13(16-17-14)8-10-4-3-7-15-9-10/h1-7,9H,8H2,(H,17,18).
What are the key properties of 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione?
4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione has a molecular weight of 253.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106521317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).