2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide

C16H25N3S — CID 63336479

IUPAC2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCc1cc(C)c(CN2CCN(CC(N)=S)CC2)c(C)c1
InChIInChI=1S/C16H25N3S/c1-12-8-13(2)15(14(3)9-12)10-18-4-6-19(7-5-18)11-16(17)20/h8-9H,4-7,10-11H2,1-3H3,(H2,17,20)
InChIKeyVQLSVSWGEMZFCI-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.02
Rot. Bonds4

About 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336479) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID63336479
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESCc1cc(C)c(CN2CCN(CC(N)=S)CC2)c(C)c1
InChIInChI=1S/C16H25N3S/c1-12-8-13(2)15(14(3)9-12)10-18-4-6-19(7-5-18)11-16(17)20/h8-9H,4-7,10-11H2,1-3H3,(H2,17,20)
InChIKeyVQLSVSWGEMZFCI-UHFFFAOYSA-N
XLogP2.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.02
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-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63335952
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224
[1-[(2,4,6-trimethylphenyl)methyl]piperidin-4-yl]methanamine
CID 54793607
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731
2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 63340344
1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336816
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
2-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336983
3,5-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol
CID 68619963
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide (CID 63336479) is 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide is Cc1cc(C)c(CN2CCN(CC(N)=S)CC2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is VQLSVSWGEMZFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-8-13(2)15(14(3)9-12)10-18-4-6-19(7-5-18)11-16(17)20/h8-9H,4-7,10-11H2,1-3H3,(H2,17,20).
What are the key properties of 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 291.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).