3-(azepan-1-yl)-3-phenylpropanethioamide

C15H22N2S — CID 62779278

IUPAC3-(azepan-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H22N2S/c16-15(18)12-14(13-8-4-3-5-9-13)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,16,18)
InChIKeyFNGMVCZAXSLVPJ-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.28
Rot. Bonds4

About 3-(azepan-1-yl)-3-phenylpropanethioamide

3-(azepan-1-yl)-3-phenylpropanethioamide (PubChem CID 62779278) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-phenylpropanethioamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-phenylpropanethioamide
PubChem CID62779278
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-(azepan-1-yl)-3-phenylpropanethioamide
SMILESNC(=S)CC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C15H22N2S/c16-15(18)12-14(13-8-4-3-5-9-13)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,16,18)
InChIKeyFNGMVCZAXSLVPJ-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.28
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

3-(4-methyl-1,4-diazepan-1-yl)-3-phenylpropanethioamide
CID 62778289
3-(3-methoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 102958108
3-(3-ethoxypiperidin-1-yl)-3-phenylpropanethioamide
CID 62780124
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanethioamide
CID 62779115
3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanethioamide
CID 62779946
2-(azepan-1-yl)-2-phenylethanethioamide
CID 84758024
1-[(1R)-1-phenylpropyl]azepane
CID 97315480
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 112625605
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 114797720
2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 110884525
3-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 83936530
3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
CID 62779934

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-phenylpropanethioamide?
The IUPAC name of 3-(azepan-1-yl)-3-phenylpropanethioamide (CID 62779278) is 3-(azepan-1-yl)-3-phenylpropanethioamide.
What is the SMILES notation for 3-(azepan-1-yl)-3-phenylpropanethioamide?
The canonical SMILES for 3-(azepan-1-yl)-3-phenylpropanethioamide is NC(=S)CC(c1ccccc1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-phenylpropanethioamide?
The InChIKey is FNGMVCZAXSLVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c16-15(18)12-14(13-8-4-3-5-9-13)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,16,18).
What are the key properties of 3-(azepan-1-yl)-3-phenylpropanethioamide?
3-(azepan-1-yl)-3-phenylpropanethioamide has a molecular weight of 262.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-phenylpropanethioamide is sourced from PubChem (CID 62779278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).