benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium

C26H34N5OS+ — CID 4063145

About benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium

benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium (PubChem CID 4063145) has the molecular formula C26H34N5OS+ and a molecular weight of 464.66 g/mol. Its IUPAC name is benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium.

Molecular Properties

• Compound Name: benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium
• PubChem CID: 4063145
• Molecular Formula: C26H34N5OS+
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.25
• IUPAC Name: benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium
• SMILES: CC[NH+](CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)Cc1ccccc1
• InChI: InChI=1S/C26H33N5OS/c1-2-30(19-20-10-5-3-6-11-20)16-9-15-27-26(33)28-21-13-14-23-22(18-21)25(32)31-17-8-4-7-12-24(31)29-23/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17,19H2,1H3,(H2,27,28,33)/p+1
• InChIKey: NIFFWGUFQHIOAC-UHFFFAOYSA-O
• XLogP: 2.90
• TPSA: 63.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium?

The IUPAC name of benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium (CID 4063145) is benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium.

What is the SMILES notation for benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium?

The canonical SMILES for benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium is CC[NH+](CCCNC(=S)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)Cc1ccccc1.

What is the InChIKey of benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium?

The InChIKey is NIFFWGUFQHIOAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N5OS/c1-2-30(19-20-10-5-3-6-11-20)16-9-15-27-26(33)28-21-13-14-23-22(18-21)25(32)31-17-8-4-7-12-24(31)29-23/h3,5-6,10-11,13-14,18H,2,4,7-9,12,15-17,19H2,1H3,(H2,27,28,33)/p+1.

What are the key properties of benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium?

benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium has a molecular weight of 464.66 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium is sourced from PubChem (CID 4063145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).