1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine

C21H22N2S — CID 2946458

IUPAC1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(SC3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C21H22N2S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)21(23-22-20)24-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3
InChIKeySPUGWMRTOCZMHD-UHFFFAOYSA-N
MW334.49 g/mol
LogP6.03
Rot. Bonds3

About 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine

1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine (PubChem CID 2946458) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine
PubChem CID2946458
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine
SMILESCc1ccc(-c2nnc(SC3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C21H22N2S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)21(23-22-20)24-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3
InChIKeySPUGWMRTOCZMHD-UHFFFAOYSA-N
XLogP6.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine?
The IUPAC name of 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine (CID 2946458) is 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine.
What is the SMILES notation for 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine?
The canonical SMILES for 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine is Cc1ccc(-c2nnc(SC3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine?
The InChIKey is SPUGWMRTOCZMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-15-11-13-16(14-12-15)20-18-9-5-6-10-19(18)21(23-22-20)24-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3.
What are the key properties of 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine?
1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine has a molecular weight of 334.49 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-4-(4-methylphenyl)phthalazine is sourced from PubChem (CID 2946458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).