[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C15H20N2O2S2 — CID 9457333

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCOc1ccc(C(=O)CSC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H20N2O2S2/c1-16-7-9-17(10-8-16)15(20)21-11-14(18)12-3-5-13(19-2)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyFKXWIDNGBHLAGK-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.14
Rot. Bonds4

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9457333) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9457333
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCOc1ccc(C(=O)CSC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H20N2O2S2/c1-16-7-9-17(10-8-16)15(20)21-11-14(18)12-3-5-13(19-2)6-4-12/h3-6H,7-11H2,1-2H3
InChIKeyFKXWIDNGBHLAGK-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-(4-methylpiperazine-1-carbothioyl)sulfanylacetic acid
CID 792683
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825869
4-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 4605350
3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid
CID 142651180
[2-(4-nitrophenyl)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9457396
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43227288

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 9457333) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is COc1ccc(C(=O)CSC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is FKXWIDNGBHLAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-16-7-9-17(10-8-16)15(20)21-11-14(18)12-3-5-13(19-2)6-4-12/h3-6H,7-11H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 324.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).