1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea

C24H27N5S — CID 43815322

About 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea

1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 43815322) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
• PubChem CID: 43815322
• Molecular Formula: C24H27N5S
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.20
• IUPAC Name: 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
• SMILES: Cc1cc(C)c2nc(NCCCNC(=S)Nc3ccc(C)c(C)c3)c(C#N)cc2c1
• InChI: InChI=1S/C24H27N5S/c1-15-10-18(4)22-19(11-15)13-20(14-25)23(29-22)26-8-5-9-27-24(30)28-21-7-6-16(2)17(3)12-21/h6-7,10-13H,5,8-9H2,1-4H3,(H,26,29)(H2,27,28,30)
• InChIKey: NZXSPZVYTXJYQT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?

The IUPAC name of 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea (CID 43815322) is 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea.

What is the SMILES notation for 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?

The canonical SMILES for 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea is Cc1cc(C)c2nc(NCCCNC(=S)Nc3ccc(C)c(C)c3)c(C#N)cc2c1.

What is the InChIKey of 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?

The InChIKey is NZXSPZVYTXJYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c1-15-10-18(4)22-19(11-15)13-20(14-25)23(29-22)26-8-5-9-27-24(30)28-21-7-6-16(2)17(3)12-21/h6-7,10-13H,5,8-9H2,1-4H3,(H,26,29)(H2,27,28,30).

What are the key properties of 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea?

1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 417.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 43815322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).