2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide

C15H23N3S — CID 63335952

IUPAC2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCc1ccc(C)c(CN2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C15H23N3S/c1-12-3-4-13(2)14(9-12)10-17-5-7-18(8-6-17)11-15(16)19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,19)
InChIKeyZBZVAERQGPBTFV-UHFFFAOYSA-N
MW277.44 g/mol
LogP1.71
Rot. Bonds4

About 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63335952) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63335952
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCc1ccc(C)c(CN2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C15H23N3S/c1-12-3-4-13(2)14(9-12)10-17-5-7-18(8-6-17)11-15(16)19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,19)
InChIKeyZBZVAERQGPBTFV-UHFFFAOYSA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336479
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936
4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
CID 79681213
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 55201201
1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
CID 42275697
(3,5-dimethoxyphenyl)-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]methanone
CID 110399171
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2,5-dimethylbenzamide
CID 63626996
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-4-methyl-1,3-thiazole
CID 71102532
N-(2,5-dimethylphenyl)-2-[4-[(4-methyl-3-pyridinyl)methyl]piperazin-1-yl]acetamide
CID 171335151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide (CID 63335952) is 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide is Cc1ccc(C)c(CN2CCN(CC(N)=S)CC2)c1.
What is the InChIKey of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is ZBZVAERQGPBTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12-3-4-13(2)14(9-12)10-17-5-7-18(8-6-17)11-15(16)19/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,19).
What are the key properties of 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 277.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63335952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).