2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide

C14H21N3S — CID 131226911

IUPAC2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide
SMILESCC1CN(CC(N)=S)CCN1Cc1ccccc1
InChIInChI=1S/C14H21N3S/c1-12-9-16(11-14(15)18)7-8-17(12)10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18)
InChIKeyVAIUIOUNHIRBRO-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.48
Rot. Bonds4

About 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide

2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide (PubChem CID 131226911) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide
PubChem CID131226911
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide
SMILESCC1CN(CC(N)=S)CCN1Cc1ccccc1
InChIInChI=1S/C14H21N3S/c1-12-9-16(11-14(15)18)7-8-17(12)10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18)
InChIKeyVAIUIOUNHIRBRO-UHFFFAOYSA-N
XLogP1.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.48
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-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 155962236
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
[4-[[4-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpiperazin-1-yl]methyl]phenyl]methanol
CID 75517917
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
2-[[(2R)-4-benzyl-2-methylpiperazin-1-yl]methyl]pyrimidin-4-amine
CID 124576011
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
CID 167685812
2-(1-benzylpiperidin-2-yl)ethanethioamide
CID 18940971
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide?
The IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide (CID 131226911) is 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide.
What is the SMILES notation for 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide?
The canonical SMILES for 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide is CC1CN(CC(N)=S)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide?
The InChIKey is VAIUIOUNHIRBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-12-9-16(11-14(15)18)7-8-17(12)10-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18).
What are the key properties of 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide?
2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide has a molecular weight of 263.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methylpiperazin-1-yl)ethanethioamide is sourced from PubChem (CID 131226911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).