1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C21H23Cl2N3OS2 — CID 100605065

About 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100605065) has the molecular formula C21H23Cl2N3OS2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• PubChem CID: 100605065
• Molecular Formula: C21H23Cl2N3OS2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 467.07
• IUPAC Name: 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• SMILES: Cc1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1N1CCCC1=O
• InChI: InChI=1S/C21H23Cl2N3OS2/c1-14-12-15(7-8-19(14)26-10-3-6-20(26)27)25-21(28)24-9-11-29-13-16-17(22)4-2-5-18(16)23/h2,4-5,7-8,12H,3,6,9-11,13H2,1H3,(H2,24,25,28)
• InChIKey: DRAYUDMJPMGUOZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100605065) is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

What is the SMILES notation for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The canonical SMILES for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1cc(NC(=S)NCCSCc2c(Cl)cccc2Cl)ccc1N1CCCC1=O.

What is the InChIKey of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The InChIKey is DRAYUDMJPMGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS2/c1-14-12-15(7-8-19(14)26-10-3-6-20(26)27)25-21(28)24-9-11-29-13-16-17(22)4-2-5-18(16)23/h2,4-5,7-8,12H,3,6,9-11,13H2,1H3,(H2,24,25,28).

What are the key properties of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 468.48 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100605065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).