4-ethyl-2-phenylphthalazine-1-thione

C16H14N2S — CID 895328

IUPAC4-ethyl-2-phenylphthalazine-1-thione
SMILESCCc1nn(-c2ccccc2)c(=S)c2ccccc12
InChIInChI=1S/C16H14N2S/c1-2-15-13-10-6-7-11-14(13)16(19)18(17-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyBIRIAQCSWBTPJZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.32
Rot. Bonds2

About 4-ethyl-2-phenylphthalazine-1-thione

4-ethyl-2-phenylphthalazine-1-thione (PubChem CID 895328) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-ethyl-2-phenylphthalazine-1-thione.

Molecular Properties

Compound Name4-ethyl-2-phenylphthalazine-1-thione
PubChem CID895328
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name4-ethyl-2-phenylphthalazine-1-thione
SMILESCCc1nn(-c2ccccc2)c(=S)c2ccccc12
InChIInChI=1S/C16H14N2S/c1-2-15-13-10-6-7-11-14(13)16(19)18(17-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyBIRIAQCSWBTPJZ-UHFFFAOYSA-N
XLogP4.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-phenylphthalazine-1-thione?
The IUPAC name of 4-ethyl-2-phenylphthalazine-1-thione (CID 895328) is 4-ethyl-2-phenylphthalazine-1-thione.
What is the SMILES notation for 4-ethyl-2-phenylphthalazine-1-thione?
The canonical SMILES for 4-ethyl-2-phenylphthalazine-1-thione is CCc1nn(-c2ccccc2)c(=S)c2ccccc12.
What is the InChIKey of 4-ethyl-2-phenylphthalazine-1-thione?
The InChIKey is BIRIAQCSWBTPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c1-2-15-13-10-6-7-11-14(13)16(19)18(17-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of 4-ethyl-2-phenylphthalazine-1-thione?
4-ethyl-2-phenylphthalazine-1-thione has a molecular weight of 266.37 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-phenylphthalazine-1-thione is sourced from PubChem (CID 895328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).