methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride

C16H25ClN2O3S2 — CID 19983175

IUPACmethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C16H24N2O3S2.ClH/c1-19-13-9-12(10-14(20-2)15(13)21-3)11-17-5-7-18(8-6-17)16(22)23-4;/h9-10H,5-8,11H2,1-4H3;1H
InChIKeyDLEWAFNUUBHSHL-UHFFFAOYSA-N
MW392.97 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride

methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (PubChem CID 19983175) has the molecular formula C16H25ClN2O3S2 and a molecular weight of 392.97 g/mol. Its IUPAC name is methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
PubChem CID19983175
Molecular FormulaC16H25ClN2O3S2
Molecular Weight392.97 g/mol
Exact Mass392.10
IUPAC Namemethyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C16H24N2O3S2.ClH/c1-19-13-9-12(10-14(20-2)15(13)21-3)11-17-5-7-18(8-6-17)16(22)23-4;/h9-10H,5-8,11H2,1-4H3;1H
InChIKeyDLEWAFNUUBHSHL-UHFFFAOYSA-N
XLogP2.90
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 19388427
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
2-amino-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896241
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
N'-methyl-N-(2-methylsulfanylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413616
N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413935
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
(3-aminocyclohexyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119896247
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
CID 100570939
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The IUPAC name of methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (CID 19983175) is methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.
What is the SMILES notation for methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The canonical SMILES for methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is COc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The InChIKey is DLEWAFNUUBHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2.ClH/c1-19-13-9-12(10-14(20-2)15(13)21-3)11-17-5-7-18(8-6-17)16(22)23-4;/h9-10H,5-8,11H2,1-4H3;1H.
What are the key properties of methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride has a molecular weight of 392.97 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is sourced from PubChem (CID 19983175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).