(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C27H26N4OS — CID 17104304

About (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17104304) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 17104304
• Molecular Formula: C27H26N4OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.18
• IUPAC Name: (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H26N4OS/c1-17(2)20-13-9-19(10-14-20)11-15-25(32)31-27(33)30-24-16-21(12-8-18(24)3)26-28-22-6-4-5-7-23(22)29-26/h4-17H,1-3H3,(H,28,29)(H2,30,31,32,33)/b15-11+
• InChIKey: REFCAQSPPVXDTO-RVDMUPIBSA-N
• XLogP: 6.19
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17104304) is (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1.

What is the InChIKey of (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is REFCAQSPPVXDTO-RVDMUPIBSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-17(2)20-13-9-19(10-14-20)11-15-25(32)31-27(33)30-24-16-21(12-8-18(24)3)26-28-22-6-4-5-7-23(22)29-26/h4-17H,1-3H3,(H,28,29)(H2,30,31,32,33)/b15-11+.

What are the key properties of (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 454.60 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17104304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).