2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide

C14H21N3S — CID 82135769

IUPAC2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
SMILESCN1CCN(Cc2cccc(CC(N)=S)c2)CC1
InChIInChI=1S/C14H21N3S/c1-16-5-7-17(8-6-16)11-13-4-2-3-12(9-13)10-14(15)18/h2-4,9H,5-8,10-11H2,1H3,(H2,15,18)
InChIKeyCGJVBJUTAQXFFP-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.26
Rot. Bonds4

About 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide

2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide (PubChem CID 82135769) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
PubChem CID82135769
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
SMILESCN1CCN(Cc2cccc(CC(N)=S)c2)CC1
InChIInChI=1S/C14H21N3S/c1-16-5-7-17(8-6-16)11-13-4-2-3-12(9-13)10-14(15)18/h2-4,9H,5-8,10-11H2,1H3,(H2,15,18)
InChIKeyCGJVBJUTAQXFFP-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide
CID 82135747
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 134540419
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
N,N-dimethyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 170866061
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 126675392

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide?
The IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide (CID 82135769) is 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide is CN1CCN(Cc2cccc(CC(N)=S)c2)CC1.
What is the InChIKey of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide?
The InChIKey is CGJVBJUTAQXFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-16-5-7-17(8-6-16)11-13-4-2-3-12(9-13)10-14(15)18/h2-4,9H,5-8,10-11H2,1H3,(H2,15,18).
What are the key properties of 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide?
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide has a molecular weight of 263.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide is sourced from PubChem (CID 82135769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).