2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

C20H26N2OS — CID 14547402

IUPAC2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C1CN(C(=S)C2CCCCC2)CC2c3ccccc3CCCN12
InChIInChI=1S/C20H26N2OS/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
InChIKeyYYUKRUYAOFPGKZ-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.73
Rot. Bonds1

About 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one

2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (PubChem CID 14547402) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.

Molecular Properties

Compound Name2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
PubChem CID14547402
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
SMILESO=C1CN(C(=S)C2CCCCC2)CC2c3ccccc3CCCN12
InChIInChI=1S/C20H26N2OS/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
InChIKeyYYUKRUYAOFPGKZ-UHFFFAOYSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The IUPAC name of 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one (CID 14547402) is 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one.
What is the SMILES notation for 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The canonical SMILES for 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is O=C1CN(C(=S)C2CCCCC2)CC2c3ccccc3CCCN12.
What is the InChIKey of 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
The InChIKey is YYUKRUYAOFPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2.
What are the key properties of 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one?
2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one has a molecular weight of 342.51 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbothioyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one is sourced from PubChem (CID 14547402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).