1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide

C17H24N2OS — CID 107161126

IUPAC1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(CC(=O)N2CCC(C)(C(N)=S)CC2)cc1C
InChIInChI=1S/C17H24N2OS/c1-12-4-5-14(10-13(12)2)11-15(20)19-8-6-17(3,7-9-19)16(18)21/h4-5,10H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyUNNXNZVEAXGUCY-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.76
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide

1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide (PubChem CID 107161126) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide
PubChem CID107161126
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(CC(=O)N2CCC(C)(C(N)=S)CC2)cc1C
InChIInChI=1S/C17H24N2OS/c1-12-4-5-14(10-13(12)2)11-15(20)19-8-6-17(3,7-9-19)16(18)21/h4-5,10H,6-9,11H2,1-3H3,(H2,18,21)
InChIKeyUNNXNZVEAXGUCY-UHFFFAOYSA-N
XLogP2.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.76
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

1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
1-[2-(2-fluorophenyl)acetyl]-4-methylpiperidine-4-carbothioamide
CID 107161132
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 62538155
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
1-(1-aminocyclopropyl)-2-(3,4-dimethylphenyl)ethanone
CID 116576667
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336888
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-(2-methoxyacetyl)-4-methylpiperidine-4-carbothioamide
CID 107160961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide (CID 107161126) is 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide is Cc1ccc(CC(=O)N2CCC(C)(C(N)=S)CC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide?
The InChIKey is UNNXNZVEAXGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-12-4-5-14(10-13(12)2)11-15(20)19-8-6-17(3,7-9-19)16(18)21/h4-5,10H,6-9,11H2,1-3H3,(H2,18,21).
What are the key properties of 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide?
1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)acetyl]-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).