1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea

C28H32Cl2N6OS — CID 54387174

About 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea

1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea (PubChem CID 54387174) has the molecular formula C28H32Cl2N6OS and a molecular weight of 571.58 g/mol. Its IUPAC name is 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea.

Molecular Properties

• Compound Name: 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea
• PubChem CID: 54387174
• Molecular Formula: C28H32Cl2N6OS
• Molecular Weight: 571.58 g/mol
• Exact Mass: 570.17
• IUPAC Name: 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea
• SMILES: CCCNC(=S)N(CC(C)(C)C(=O)Cc1cncn1Cc1ccc(C#N)cc1)NCc1cccc(Cl)c1Cl
• InChI: InChI=1S/C28H32Cl2N6OS/c1-4-12-33-27(38)36(34-15-22-6-5-7-24(29)26(22)30)18-28(2,3)25(37)13-23-16-32-19-35(23)17-21-10-8-20(14-31)9-11-21/h5-11,16,19,34H,4,12-13,15,17-18H2,1-3H3,(H,33,38)
• InChIKey: VEAZMSNWXDVITD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 85.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea?

The IUPAC name of 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea (CID 54387174) is 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea.

What is the SMILES notation for 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea?

The canonical SMILES for 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea is CCCNC(=S)N(CC(C)(C)C(=O)Cc1cncn1Cc1ccc(C#N)cc1)NCc1cccc(Cl)c1Cl.

What is the InChIKey of 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea?

The InChIKey is VEAZMSNWXDVITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6OS/c1-4-12-33-27(38)36(34-15-22-6-5-7-24(29)26(22)30)18-28(2,3)25(37)13-23-16-32-19-35(23)17-21-10-8-20(14-31)9-11-21/h5-11,16,19,34H,4,12-13,15,17-18H2,1-3H3,(H,33,38).

What are the key properties of 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea?

1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea has a molecular weight of 571.58 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-2,2-dimethyl-3-oxobutyl]-1-[(2,3-dichlorophenyl)methylamino]-3-propylthiourea is sourced from PubChem (CID 54387174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).