4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide

C16H22N2OS — CID 63591217

IUPAC4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1CCCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H22N2OS/c1-2-12-4-3-9-18(11-12)15(19)10-13-5-7-14(8-6-13)16(17)20/h5-8,12H,2-4,9-11H2,1H3,(H2,17,20)
InChIKeyFNGAQBNHANCHPA-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.51
Rot. Bonds4

About 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 63591217) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID63591217
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCCC1CCCN(C(=O)Cc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H22N2OS/c1-2-12-4-3-9-18(11-12)15(19)10-13-5-7-14(8-6-13)16(17)20/h5-8,12H,2-4,9-11H2,1H3,(H2,17,20)
InChIKeyFNGAQBNHANCHPA-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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

4-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzenecarbothioamide
CID 64597300
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
N-[4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 86981185
4-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63619801
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63765937
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 63591025
4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 107404602
1-(3-aminopiperidin-1-yl)-2-(4-butylphenyl)ethanone;hydrochloride
CID 119381458
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
4-[3-(2-hydroxyethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 107227391

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide (CID 63591217) is 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide is CCC1CCCN(C(=O)Cc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is FNGAQBNHANCHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-12-4-3-9-18(11-12)15(19)10-13-5-7-14(8-6-13)16(17)20/h5-8,12H,2-4,9-11H2,1H3,(H2,17,20).
What are the key properties of 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 290.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 63591217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).