2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide

C15H20N2OS — CID 82179236

IUPAC2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
SMILESCC1CCCN(C(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C15H20N2OS/c1-11-3-2-8-17(10-11)15(18)13-6-4-12(5-7-13)9-14(16)19/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeyCGKXJEYJXBXQSP-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.39
Rot. Bonds3

About 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide

2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide (PubChem CID 82179236) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
PubChem CID82179236
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC Name2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
SMILESCC1CCCN(C(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C15H20N2OS/c1-11-3-2-8-17(10-11)15(18)13-6-4-12(5-7-13)9-14(16)19/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19)
InChIKeyCGKXJEYJXBXQSP-UHFFFAOYSA-N
XLogP2.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.39
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-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179234
2-[4-(4-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179238
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
2-(4-chlorophenyl)-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 45128141
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
2-chloro-N'-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanimidamide
CID 169366004
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide (CID 82179236) is 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide is CC1CCCN(C(=O)c2ccc(CC(N)=S)cc2)C1.
What is the InChIKey of 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The InChIKey is CGKXJEYJXBXQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-3-2-8-17(10-11)15(18)13-6-4-12(5-7-13)9-14(16)19/h4-7,11H,2-3,8-10H2,1H3,(H2,16,19).
What are the key properties of 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide?
2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide has a molecular weight of 276.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide is sourced from PubChem (CID 82179236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).