2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide

C16H24N2S — CID 82135747

IUPAC2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide
SMILESCC1CC(C)CN(Cc2cccc(CC(N)=S)c2)C1
InChIInChI=1S/C16H24N2S/c1-12-6-13(2)10-18(9-12)11-15-5-3-4-14(7-15)8-16(17)19/h3-5,7,12-13H,6,8-11H2,1-2H3,(H2,17,19)
InChIKeyMCZPXNDXHRMXLW-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide

2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide (PubChem CID 82135747) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide
PubChem CID82135747
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide
SMILESCC1CC(C)CN(Cc2cccc(CC(N)=S)c2)C1
InChIInChI=1S/C16H24N2S/c1-12-6-13(2)10-18(9-12)11-15-5-3-4-14(7-15)8-16(17)19/h3-5,7,12-13H,6,8-11H2,1-2H3,(H2,17,19)
InChIKeyMCZPXNDXHRMXLW-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.99
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
N-[[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62423584
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 79015530
[3-[(3-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 61224005
2-chloro-4-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974406
2-[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179234
(3R,4S)-1-[(3-ethylphenyl)methyl]-3,4-dimethylpyrrolidine
CID 145294189
[4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 84754831
[(3S,5R)-1-benzyl-5-methylpiperidin-3-yl] carbamate
CID 90281726

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide?
The IUPAC name of 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide (CID 82135747) is 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide is CC1CC(C)CN(Cc2cccc(CC(N)=S)c2)C1.
What is the InChIKey of 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide?
The InChIKey is MCZPXNDXHRMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12-6-13(2)10-18(9-12)11-15-5-3-4-14(7-15)8-16(17)19/h3-5,7,12-13H,6,8-11H2,1-2H3,(H2,17,19).
What are the key properties of 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide?
2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide has a molecular weight of 276.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide is sourced from PubChem (CID 82135747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).