3-(azepan-1-yl)propanethioamide

C9H18N2S — CID 24698723

IUPAC3-(azepan-1-yl)propanethioamide
SMILESNC(=S)CCN1CCCCCC1
InChIInChI=1S/C9H18N2S/c10-9(12)5-8-11-6-3-1-2-4-7-11/h1-8H2,(H2,10,12)
InChIKeyHFDGJOYJXFGSRS-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.54
Rot. Bonds3

About 3-(azepan-1-yl)propanethioamide

3-(azepan-1-yl)propanethioamide (PubChem CID 24698723) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(azepan-1-yl)propanethioamide
PubChem CID24698723
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-(azepan-1-yl)propanethioamide
SMILESNC(=S)CCN1CCCCCC1
InChIInChI=1S/C9H18N2S/c10-9(12)5-8-11-6-3-1-2-4-7-11/h1-8H2,(H2,10,12)
InChIKeyHFDGJOYJXFGSRS-UHFFFAOYSA-N
XLogP1.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(azepan-1-yl)propanethioamide 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

4-pyrrolidin-1-ylbutanethioamide
CID 18941013
3-(4-methyl-1,4-diazepan-1-yl)propanethioamide
CID 28745025
3-(1,4-diazepan-1-yl)propanethioamide
CID 82162725
3-thiomorpholin-4-ylpropanethioamide
CID 28787445
2-(azepan-1-yl)ethanethioamide
CID 24695498
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
3-(azepan-1-yl)-N'-hydroxypropanimidamide;dihydrochloride
CID 131877680
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
CID 63152920
3-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propanethioamide
CID 130663045
1,6-dipyrrolidin-1-ylhexane-3,4-dione
CID 3628395
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanethioamide
CID 79937809

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)propanethioamide?
The IUPAC name of 3-(azepan-1-yl)propanethioamide (CID 24698723) is 3-(azepan-1-yl)propanethioamide.
What is the SMILES notation for 3-(azepan-1-yl)propanethioamide?
The canonical SMILES for 3-(azepan-1-yl)propanethioamide is NC(=S)CCN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)propanethioamide?
The InChIKey is HFDGJOYJXFGSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c10-9(12)5-8-11-6-3-1-2-4-7-11/h1-8H2,(H2,10,12).
What are the key properties of 3-(azepan-1-yl)propanethioamide?
3-(azepan-1-yl)propanethioamide has a molecular weight of 186.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)propanethioamide is sourced from PubChem (CID 24698723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).