N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

C31H23Cl3N8S — CID 118706126

About N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide

N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 118706126) has the molecular formula C31H23Cl3N8S and a molecular weight of 646.01 g/mol. Its IUPAC name is N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

• Compound Name: N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• PubChem CID: 118706126
• Molecular Formula: C31H23Cl3N8S
• Molecular Weight: 646.01 g/mol
• Exact Mass: 644.08
• IUPAC Name: N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
• SMILES: S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H23Cl3N8S/c32-21-8-6-20(7-9-21)27-18-26(19-4-2-1-3-5-19)41-42(27)31(43)40-30-38-28(35-24-14-10-22(33)11-15-24)37-29(39-30)36-25-16-12-23(34)13-17-25/h1-17,27H,18H2,(H3,35,36,37,38,39,40,43)
• InChIKey: DIYUNLZTJMHKEF-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 90.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.01
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The IUPAC name of N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 118706126) is N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

What is the SMILES notation for N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The canonical SMILES for N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1.

What is the InChIKey of N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

The InChIKey is DIYUNLZTJMHKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl3N8S/c32-21-8-6-20(7-9-21)27-18-26(19-4-2-1-3-5-19)41-42(27)31(43)40-30-38-28(35-24-14-10-22(33)11-15-24)37-29(39-30)36-25-16-12-23(34)13-17-25/h1-17,27H,18H2,(H3,35,36,37,38,39,40,43).

What are the key properties of N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?

N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 646.01 g/mol, XLogP of 8.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-bis(4-chloroanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 118706126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).