4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one

C18H18N4OS — CID 50942833

IUPAC4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
SMILESNc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCSCC1
InChIInChI=1S/C18H18N4OS/c19-15-11-12(5-6-16(15)22-7-9-24-10-8-22)17-13-3-1-2-4-14(13)18(23)21-20-17/h1-6,11H,7-10,19H2,(H,21,23)
InChIKeyFTQODNISEWOVSN-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.73
Rot. Bonds2

About 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one

4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one (PubChem CID 50942833) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
PubChem CID50942833
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
SMILESNc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCSCC1
InChIInChI=1S/C18H18N4OS/c19-15-11-12(5-6-16(15)22-7-9-24-10-8-22)17-13-3-1-2-4-14(13)18(23)21-20-17/h1-6,11H,7-10,19H2,(H,21,23)
InChIKeyFTQODNISEWOVSN-UHFFFAOYSA-N
XLogP2.73
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one (CID 50942833) is 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one is Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCSCC1.
What is the InChIKey of 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one?
The InChIKey is FTQODNISEWOVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-15-11-12(5-6-16(15)22-7-9-24-10-8-22)17-13-3-1-2-4-14(13)18(23)21-20-17/h1-6,11H,7-10,19H2,(H,21,23).
What are the key properties of 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one?
4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one has a molecular weight of 338.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 50942833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).