2-(azepan-1-yl)-2-phenylethanethioamide

C14H20N2S — CID 84758024

IUPAC2-(azepan-1-yl)-2-phenylethanethioamide
SMILESNC(=S)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H20N2S/c15-14(17)13(12-8-4-3-5-9-12)16-10-6-1-2-7-11-16/h3-5,8-9,13H,1-2,6-7,10-11H2,(H2,15,17)
InChIKeyIBMICLUQSJYRIO-UHFFFAOYSA-N
MW248.40 g/mol
LogP2.89
Rot. Bonds3

About 2-(azepan-1-yl)-2-phenylethanethioamide

2-(azepan-1-yl)-2-phenylethanethioamide (PubChem CID 84758024) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-phenylethanethioamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-phenylethanethioamide
PubChem CID84758024
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC Name2-(azepan-1-yl)-2-phenylethanethioamide
SMILESNC(=S)C(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C14H20N2S/c15-14(17)13(12-8-4-3-5-9-12)16-10-6-1-2-7-11-16/h3-5,8-9,13H,1-2,6-7,10-11H2,(H2,15,17)
InChIKeyIBMICLUQSJYRIO-UHFFFAOYSA-N
XLogP2.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 52.89
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

2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
N-(1-phenyl-1-piperidin-1-ylpropan-2-ylidene)hydroxylamine
CID 3428030
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
2-(azepan-1-yl)-2-(4-ethoxyphenyl)ethanethioamide
CID 84748593
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
3-(azepan-1-yl)-3-phenylpropanethioamide
CID 62779278
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
propan-2-yl 2-phenyl-2-piperidin-1-ylacetate
CID 85412876
(2S)-N-methyl-2-phenyl-2-piperidin-1-ylacetamide
CID 67962694
tert-butyl 2-phenyl-2-piperidin-1-ylacetate;hydrochloride
CID 117066829
2-(4-fluoro-3-methylphenyl)-2-pyrrolidin-1-ylethanethioamide
CID 84758146

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-phenylethanethioamide?
The IUPAC name of 2-(azepan-1-yl)-2-phenylethanethioamide (CID 84758024) is 2-(azepan-1-yl)-2-phenylethanethioamide.
What is the SMILES notation for 2-(azepan-1-yl)-2-phenylethanethioamide?
The canonical SMILES for 2-(azepan-1-yl)-2-phenylethanethioamide is NC(=S)C(c1ccccc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-phenylethanethioamide?
The InChIKey is IBMICLUQSJYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c15-14(17)13(12-8-4-3-5-9-12)16-10-6-1-2-7-11-16/h3-5,8-9,13H,1-2,6-7,10-11H2,(H2,15,17).
What are the key properties of 2-(azepan-1-yl)-2-phenylethanethioamide?
2-(azepan-1-yl)-2-phenylethanethioamide has a molecular weight of 248.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-phenylethanethioamide is sourced from PubChem (CID 84758024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).