1-butylsulfanyl-4-phenylphthalazine

C18H18N2S — CID 2945119

IUPAC1-butylsulfanyl-4-phenylphthalazine
SMILESCCCCSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N2S/c1-2-3-13-21-18-16-12-8-7-11-15(16)17(19-20-18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyJLRZQRMAYNOZCG-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.19
Rot. Bonds5

About 1-butylsulfanyl-4-phenylphthalazine

1-butylsulfanyl-4-phenylphthalazine (PubChem CID 2945119) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-butylsulfanyl-4-phenylphthalazine.

Molecular Properties

Compound Name1-butylsulfanyl-4-phenylphthalazine
PubChem CID2945119
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name1-butylsulfanyl-4-phenylphthalazine
SMILESCCCCSc1nnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H18N2S/c1-2-3-13-21-18-16-12-8-7-11-15(16)17(19-20-18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKeyJLRZQRMAYNOZCG-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butylsulfanyl-4-p-tolyl-phthalazine
CID 6407380
1-Ethylsulfanyl-4-(4-methylphenyl)phthalazine
CID 2881093
1-(4-Chlorophenyl)-4-(ethylsulfanyl)phthalazine
CID 2881132
2-(4-Phenylphthalazinylthio)ethanenitrile
CID 6405335
1-Benzyl-4-[(4-methylphenyl)sulfanyl]phthalazine
CID 6413011
1-(Ethylsulfanyl)-4-methylphthalazine
CID 5310658
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N,N-dimethylacetamide
CID 6409016
Phthalazine, 1-(phenylthio)-
CID 6410698
1-Benzyl-4-(phenylsulfanyl)phthalazine
CID 6404569
3-((2-Methylbenzyl)thio)-6-phenylpyridazine
CID 41502794
1-(Difluoromethylsulfanyl)-4-phenylphthalazine
CID 6401158
6-(Heptane-1-sulfonyl)-3,4-diphenyl-pyridazine
CID 10905315

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-phenylphthalazine?
The IUPAC name of 1-butylsulfanyl-4-phenylphthalazine (CID 2945119) is 1-butylsulfanyl-4-phenylphthalazine.
What is the SMILES notation for 1-butylsulfanyl-4-phenylphthalazine?
The canonical SMILES for 1-butylsulfanyl-4-phenylphthalazine is CCCCSc1nnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-butylsulfanyl-4-phenylphthalazine?
The InChIKey is JLRZQRMAYNOZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-3-13-21-18-16-12-8-7-11-15(16)17(19-20-18)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3.
What are the key properties of 1-butylsulfanyl-4-phenylphthalazine?
1-butylsulfanyl-4-phenylphthalazine has a molecular weight of 294.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-phenylphthalazine is sourced from PubChem (CID 2945119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).