4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate

C30H36N6OS — CID 142123955

About 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate

4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate (PubChem CID 142123955) has the molecular formula C30H36N6OS and a molecular weight of 528.73 g/mol. Its IUPAC name is 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate.

Molecular Properties

• Compound Name: 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate
• PubChem CID: 142123955
• Molecular Formula: C30H36N6OS
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.27
• IUPAC Name: 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate
• SMILES: [H]/N=C/SC(=C)CCN(Cc1ccc(CNC(=O)C2=C(C)N=CN=C(C)C2)cc1)C1CCCc2cccnc21
• InChI: InChI=1S/C30H36N6OS/c1-21-16-27(23(3)35-20-34-21)30(37)33-17-24-9-11-25(12-10-24)18-36(15-13-22(2)38-19-31)28-8-4-6-26-7-5-14-32-29(26)28/h5,7,9-12,14,19-20,28,31H,2,4,6,8,13,15-18H2,1,3H3,(H,33,37)/b31-19+
• InChIKey: SGOVBJOALNYGQW-ZCTHSVRISA-N
• XLogP: 5.99
• TPSA: 93.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate?

The IUPAC name of 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate (CID 142123955) is 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate.

What is the SMILES notation for 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate?

The canonical SMILES for 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate is [H]/N=C/SC(=C)CCN(Cc1ccc(CNC(=O)C2=C(C)N=CN=C(C)C2)cc1)C1CCCc2cccnc21.

What is the InChIKey of 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate?

The InChIKey is SGOVBJOALNYGQW-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H36N6OS/c1-21-16-27(23(3)35-20-34-21)30(37)33-17-24-9-11-25(12-10-24)18-36(15-13-22(2)38-19-31)28-8-4-6-26-7-5-14-32-29(26)28/h5,7,9-12,14,19-20,28,31H,2,4,6,8,13,15-18H2,1,3H3,(H,33,37)/b31-19+.

What are the key properties of 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate?

4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate has a molecular weight of 528.73 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(4,7-dimethyl-5H-1,3-diazepine-6-carbonyl)amino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-1-en-2-yl methanimidothioate is sourced from PubChem (CID 142123955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).