1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

C20H24N6OS — CID 20818782

About 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (PubChem CID 20818782) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
• PubChem CID: 20818782
• Molecular Formula: C20H24N6OS
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.17
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
• SMILES: CN(C)c1ccc(NC(=S)NCCCNc2n[nH]c(=O)c3ccccc23)cc1
• InChI: InChI=1S/C20H24N6OS/c1-26(2)15-10-8-14(9-11-15)23-20(28)22-13-5-12-21-18-16-6-3-4-7-17(16)19(27)25-24-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,24)(H,25,27)(H2,22,23,28)
• InChIKey: PIACUVXJMFEIHF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 85.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (CID 20818782) is 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is CN(C)c1ccc(NC(=S)NCCCNc2n[nH]c(=O)c3ccccc23)cc1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?

The InChIKey is PIACUVXJMFEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-26(2)15-10-8-14(9-11-15)23-20(28)22-13-5-12-21-18-16-6-3-4-7-17(16)19(27)25-24-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,24)(H,25,27)(H2,22,23,28).

What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?

1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea has a molecular weight of 396.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is sourced from PubChem (CID 20818782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).