2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide

C15H21N3OS — CID 103313615

IUPAC2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H21N3OS/c1-2-9-18(10-14(16)20)13-8-7-11-5-3-4-6-12(11)17-15(13)19/h3-6,13H,2,7-10H2,1H3,(H2,16,20)(H,17,19)
InChIKeyUQHXUEUEDDSWMD-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.94
Rot. Bonds5

About 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide

2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide (PubChem CID 103313615) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
PubChem CID103313615
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide
SMILESCCCN(CC(N)=S)C1CCc2ccccc2NC1=O
InChIInChI=1S/C15H21N3OS/c1-2-9-18(10-14(16)20)13-8-7-11-5-3-4-6-12(11)17-15(13)19/h3-6,13H,2,7-10H2,1H3,(H2,16,20)(H,17,19)
InChIKeyUQHXUEUEDDSWMD-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide?
The IUPAC name of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide (CID 103313615) is 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide.
What is the SMILES notation for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide?
The canonical SMILES for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide is CCCN(CC(N)=S)C1CCc2ccccc2NC1=O.
What is the InChIKey of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide?
The InChIKey is UQHXUEUEDDSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-2-9-18(10-14(16)20)13-8-7-11-5-3-4-6-12(11)17-15(13)19/h3-6,13H,2,7-10H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide?
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide has a molecular weight of 291.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-propylamino]ethanethioamide is sourced from PubChem (CID 103313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).