4-(2-propoxyphenyl)-2H-phthalazine-1-thione

C17H16N2OS — CID 106521565

IUPAC4-(2-propoxyphenyl)-2H-phthalazine-1-thione
SMILESCCCOc1ccccc1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C17H16N2OS/c1-2-11-20-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(21)19-18-16/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyQOYOMOQVQQRSRX-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.75
Rot. Bonds4

About 4-(2-propoxyphenyl)-2H-phthalazine-1-thione

4-(2-propoxyphenyl)-2H-phthalazine-1-thione (PubChem CID 106521565) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(2-propoxyphenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(2-propoxyphenyl)-2H-phthalazine-1-thione
PubChem CID106521565
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name4-(2-propoxyphenyl)-2H-phthalazine-1-thione
SMILESCCCOc1ccccc1-c1n[nH]c(=S)c2ccccc12
InChIInChI=1S/C17H16N2OS/c1-2-11-20-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(21)19-18-16/h3-10H,2,11H2,1H3,(H,19,21)
InChIKeyQOYOMOQVQQRSRX-UHFFFAOYSA-N
XLogP4.75
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propoxyphenyl)-1H-pyrazine-2-thione
CID 106521586
4-(2-propoxyphenyl)phthalazin-1-amine
CID 104663111
5-methyl-3-(2-propoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110539764
4-(2-propoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 104663115
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521585
3-(2-propoxyphenyl)-N-propylpyrazin-2-amine
CID 104663160
2-methoxy-6-(2-propoxyphenyl)-1H-1,3,5-triazine-4-thione
CID 106521583
N,5,6-trimethyl-3-(2-propoxyphenyl)pyrazin-2-amine
CID 104663142
3-[2-(2-methoxyethoxy)phenyl]-1H-pyrazine-2-thione
CID 106521522
6-(2-propoxyphenyl)-N-propylpyridazin-3-amine
CID 104663190

Frequently Asked Questions

What is the IUPAC name of 4-(2-propoxyphenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(2-propoxyphenyl)-2H-phthalazine-1-thione (CID 106521565) is 4-(2-propoxyphenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(2-propoxyphenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(2-propoxyphenyl)-2H-phthalazine-1-thione is CCCOc1ccccc1-c1n[nH]c(=S)c2ccccc12.
What is the InChIKey of 4-(2-propoxyphenyl)-2H-phthalazine-1-thione?
The InChIKey is QOYOMOQVQQRSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-11-20-15-10-6-5-9-14(15)16-12-7-3-4-8-13(12)17(21)19-18-16/h3-10H,2,11H2,1H3,(H,19,21).
What are the key properties of 4-(2-propoxyphenyl)-2H-phthalazine-1-thione?
4-(2-propoxyphenyl)-2H-phthalazine-1-thione has a molecular weight of 296.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propoxyphenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).