1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea

C25H24ClN5S2 — CID 100570355

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea (PubChem CID 100570355) has the molecular formula C25H24ClN5S2 and a molecular weight of 494.09 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
• PubChem CID: 100570355
• Molecular Formula: C25H24ClN5S2
• Molecular Weight: 494.09 g/mol
• Exact Mass: 493.12
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
• SMILES: Cc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C25H24ClN5S2/c1-16-5-10-21-20(14-16)23(15-17(2)30-21)27-12-13-29-25(32)31-22-4-3-11-28-24(22)33-19-8-6-18(26)7-9-19/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H2,29,31,32)
• InChIKey: WLXBMLLZFWVWJP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 61.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.09
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?

The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea (CID 100570355) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea.

What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?

The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea is Cc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1.

What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?

The InChIKey is WLXBMLLZFWVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5S2/c1-16-5-10-21-20(14-16)23(15-17(2)30-21)27-12-13-29-25(32)31-22-4-3-11-28-24(22)33-19-8-6-18(26)7-9-19/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H2,29,31,32).

What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea has a molecular weight of 494.09 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea is sourced from PubChem (CID 100570355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).