3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide

C16H22N2OS — CID 64535933

IUPAC3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(CN1CCCCCCC1=O)c1ccccc1
InChIInChI=1S/C16H22N2OS/c17-16(20)14(13-8-4-3-5-9-13)12-18-11-7-2-1-6-10-15(18)19/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,17,20)
InChIKeyICMLUUGTUFXWBD-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.85
Rot. Bonds4

About 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide

3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide (PubChem CID 64535933) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
PubChem CID64535933
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
SMILESNC(=S)C(CN1CCCCCCC1=O)c1ccccc1
InChIInChI=1S/C16H22N2OS/c17-16(20)14(13-8-4-3-5-9-13)12-18-11-7-2-1-6-10-15(18)19/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,17,20)
InChIKeyICMLUUGTUFXWBD-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.85
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-(3-oxomorpholin-4-yl)-2-phenylpropanethioamide
CID 79468813
1-(3-amino-2-phenylpropyl)piperidin-2-one
CID 64538651
3-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanethioamide
CID 64535741
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
CID 43175041
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124
3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
CID 64538157
2-methoxy-N-[(1S)-2-(2-oxoazepan-1-yl)-1-phenylethyl]acetamide
CID 94799256
N-(2-amino-2-phenylethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 119528362
N-(2-amino-2-phenylethyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 119528982
3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylpropanethioamide
CID 64536512
2-amino-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]acetamide;hydrochloride
CID 119287067
1-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]piperidin-2-one
CID 139437746

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide (CID 64535933) is 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide is NC(=S)C(CN1CCCCCCC1=O)c1ccccc1.
What is the InChIKey of 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide?
The InChIKey is ICMLUUGTUFXWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-16(20)14(13-8-4-3-5-9-13)12-18-11-7-2-1-6-10-15(18)19/h3-5,8-9,14H,1-2,6-7,10-12H2,(H2,17,20).
What are the key properties of 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide?
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide has a molecular weight of 290.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 64535933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).