methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate

C30H27N9S — CID 54504396

About methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate

methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate (PubChem CID 54504396) has the molecular formula C30H27N9S and a molecular weight of 545.68 g/mol. Its IUPAC name is methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate.

Molecular Properties

• Compound Name: methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate
• PubChem CID: 54504396
• Molecular Formula: C30H27N9S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.21
• IUPAC Name: methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate
• SMILES: CCCc1nc2c(C)cc(/N=C(\SC)C(C#N)C#N)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H27N9S/c1-4-7-27-34-28-19(2)14-23(33-30(40-3)22(16-31)17-32)15-26(28)39(27)18-20-10-12-21(13-11-20)24-8-5-6-9-25(24)29-35-37-38-36-29/h5-6,8-15,22H,4,7,18H2,1-3H3,(H,35,36,37,38)/b33-30-
• InChIKey: YERGULREVBKSRH-MEIHLTSWSA-N
• XLogP: 6.25
• TPSA: 132.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate?

The IUPAC name of methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate (CID 54504396) is methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate.

What is the SMILES notation for methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate?

The canonical SMILES for methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate is CCCc1nc2c(C)cc(/N=C(\SC)C(C#N)C#N)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate?

The InChIKey is YERGULREVBKSRH-MEIHLTSWSA-N. The full InChI is InChI=1S/C30H27N9S/c1-4-7-27-34-28-19(2)14-23(33-30(40-3)22(16-31)17-32)15-26(28)39(27)18-20-10-12-21(13-11-20)24-8-5-6-9-25(24)29-35-37-38-36-29/h5-6,8-15,22H,4,7,18H2,1-3H3,(H,35,36,37,38)/b33-30-.

What are the key properties of methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate?

methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate has a molecular weight of 545.68 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dicyano-N-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]ethanimidothioate is sourced from PubChem (CID 54504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).