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

C13H18N2S — CID 63152920

IUPAC3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCc2ccccc2C1
InChIInChI=1S/C13H18N2S/c14-13(16)7-9-15-8-3-6-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H2,14,16)
InChIKeyFJYIWQIDCLHIRX-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.11
Rot. Bonds3

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

3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide (PubChem CID 63152920) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
PubChem CID63152920
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCc2ccccc2C1
InChIInChI=1S/C13H18N2S/c14-13(16)7-9-15-8-3-6-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H2,14,16)
InChIKeyFJYIWQIDCLHIRX-UHFFFAOYSA-N
XLogP2.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanehydrazide
CID 55213456
2-(2-piperazin-1-ylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 55166762
2-amino-2-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanamide
CID 63152637
2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 63152635
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-2-amine
CID 63155176
1-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]cyclohexan-1-amine
CID 64682905
3-(azepan-1-yl)propanethioamide
CID 24698723
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
N-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine
CID 63155260

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide?
The IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide (CID 63152920) is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide is NC(=S)CCN1CCCc2ccccc2C1.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide?
The InChIKey is FJYIWQIDCLHIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c14-13(16)7-9-15-8-3-6-11-4-1-2-5-12(11)10-15/h1-2,4-5H,3,6-10H2,(H2,14,16).
What are the key properties of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide?
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide has a molecular weight of 234.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide is sourced from PubChem (CID 63152920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).