1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea

C23H19Cl2N5S2 — CID 100570329

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea (PubChem CID 100570329) has the molecular formula C23H19Cl2N5S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
• PubChem CID: 100570329
• Molecular Formula: C23H19Cl2N5S2
• Molecular Weight: 500.48 g/mol
• Exact Mass: 499.05
• IUPAC Name: 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
• SMILES: S=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1cccnc1Sc1ccc(Cl)cc1
• InChI: InChI=1S/C23H19Cl2N5S2/c24-15-3-6-17(7-4-15)32-22-20(2-1-10-28-22)30-23(31)29-13-12-27-19-9-11-26-21-14-16(25)5-8-18(19)21/h1-11,14H,12-13H2,(H,26,27)(H2,29,30,31)
• InChIKey: OXZQIOHKQAVXIE-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	6.49
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-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?

The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea (CID 100570329) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea.

What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?

The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea is S=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1cccnc1Sc1ccc(Cl)cc1.

What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?

The InChIKey is OXZQIOHKQAVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5S2/c24-15-3-6-17(7-4-15)32-22-20(2-1-10-28-22)30-23(31)29-13-12-27-19-9-11-26-21-14-16(25)5-8-18(19)21/h1-11,14H,12-13H2,(H,26,27)(H2,29,30,31).

What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea has a molecular weight of 500.48 g/mol, XLogP of 6.49, 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-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea is sourced from PubChem (CID 100570329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).