2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide

C14H20N2S — CID 63153096

IUPAC2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCCc2ccccc2C1
InChIInChI=1S/C14H20N2S/c1-2-13(14(15)17)16-9-5-8-11-6-3-4-7-12(11)10-16/h3-4,6-7,13H,2,5,8-10H2,1H3,(H2,15,17)
InChIKeyIVEHJCSAAAFYGR-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.50
Rot. Bonds3

About 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide

2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide (PubChem CID 63153096) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide.

Molecular Properties

Compound Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
PubChem CID63153096
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCCc2ccccc2C1
InChIInChI=1S/C14H20N2S/c1-2-13(14(15)17)16-9-5-8-11-6-3-4-7-12(11)10-16/h3-4,6-7,13H,2,5,8-10H2,1H3,(H2,15,17)
InChIKeyIVEHJCSAAAFYGR-UHFFFAOYSA-N
XLogP2.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanimidamide
CID 55166764
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
CID 63153236
1-(4-aminophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 82256537
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
CID 63152920
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
CID 82979640
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
CID 63573604
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
N-propan-2-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentan-1-amine
CID 83054132
1-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 145041620
N-tert-butyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentan-1-amine
CID 83039576

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide?
The IUPAC name of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide (CID 63153096) is 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide.
What is the SMILES notation for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide?
The canonical SMILES for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide is CCC(C(N)=S)N1CCCc2ccccc2C1.
What is the InChIKey of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide?
The InChIKey is IVEHJCSAAAFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-13(14(15)17)16-9-5-8-11-6-3-4-7-12(11)10-16/h3-4,6-7,13H,2,5,8-10H2,1H3,(H2,15,17).
What are the key properties of 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide?
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide has a molecular weight of 248.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide is sourced from PubChem (CID 63153096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).