2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide

C16H22N2OS — CID 82179234

IUPAC2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
SMILESCC1CC(C)CN(C(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C16H22N2OS/c1-11-7-12(2)10-18(9-11)16(19)14-5-3-13(4-6-14)8-15(17)20/h3-6,11-12H,7-10H2,1-2H3,(H2,17,20)
InChIKeyPCXVESJAZJUOFW-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.63
Rot. Bonds3

About 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide

2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide (PubChem CID 82179234) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
PubChem CID82179234
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
SMILESCC1CC(C)CN(C(=O)c2ccc(CC(N)=S)cc2)C1
InChIInChI=1S/C16H22N2OS/c1-11-7-12(2)10-18(9-11)16(19)14-5-3-13(4-6-14)8-15(17)20/h3-6,11-12H,7-10H2,1-2H3,(H2,17,20)
InChIKeyPCXVESJAZJUOFW-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.63
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-(4-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179238
2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179236
(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 3113347
[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate
CID 690413
(3,5-dimethylpiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 4191222
4-(3,4-dimethylpyrrolidine-1-carbonyl)benzenecarbothioamide
CID 79038709
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
[4-(aminomethyl)phenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119328198
(4-amino-3-hydroxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 113228287
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 26003226

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide (CID 82179234) is 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide is CC1CC(C)CN(C(=O)c2ccc(CC(N)=S)cc2)C1.
What is the InChIKey of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide?
The InChIKey is PCXVESJAZJUOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-7-12(2)10-18(9-11)16(19)14-5-3-13(4-6-14)8-15(17)20/h3-6,11-12H,7-10H2,1-2H3,(H2,17,20).
What are the key properties of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide?
2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide has a molecular weight of 290.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide is sourced from PubChem (CID 82179234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).