2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone

C15H22N2OS — CID 18894939

IUPAC2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1cccc(N)c1
InChIInChI=1S/C15H22N2OS/c1-2-13-7-3-4-9-17(13)15(18)11-19-14-8-5-6-12(16)10-14/h5-6,8,10,13H,2-4,7,9,11,16H2,1H3
InChIKeyZZINGABDPUUJJB-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.15
Rot. Bonds4

About 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone

2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 18894939) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
PubChem CID18894939
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
SMILESCCC1CCCCN1C(=O)CSc1cccc(N)c1
InChIInChI=1S/C15H22N2OS/c1-2-13-7-3-4-9-17(13)15(18)11-19-14-8-5-6-12(16)10-14/h5-6,8,10,13H,2-4,7,9,11,16H2,1H3
InChIKeyZZINGABDPUUJJB-UHFFFAOYSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
2-(4-amino-2-methoxyphenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 79836514
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
(3-aminophenyl)-(2-ethylazepan-1-yl)methanone;hydrochloride
CID 119793415
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
2-(3-aminophenoxy)-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 61103114
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone (CID 18894939) is 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
The InChIKey is ZZINGABDPUUJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-2-13-7-3-4-9-17(13)15(18)11-19-14-8-5-6-12(16)10-14/h5-6,8,10,13H,2-4,7,9,11,16H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone?
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 278.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 18894939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).