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

C15H23ClN2O3S2 — CID 19388477

IUPACmethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O.Cl
InChIInChI=1S/C15H22N2O3S2.ClH/c1-19-12-8-11(9-13(20-2)14(12)18)10-16-4-6-17(7-5-16)15(21)22-3;/h8-9,18H,4-7,10H2,1-3H3;1H
InChIKeyAXYAVLALUJQVGD-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.60
Rot. Bonds4

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

methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (PubChem CID 19388477) has the molecular formula C15H23ClN2O3S2 and a molecular weight of 378.95 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
PubChem CID19388477
Molecular FormulaC15H23ClN2O3S2
Molecular Weight378.95 g/mol
Exact Mass378.08
IUPAC Namemethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O.Cl
InChIInChI=1S/C15H22N2O3S2.ClH/c1-19-12-8-11(9-13(20-2)14(12)18)10-16-4-6-17(7-5-16)15(21)22-3;/h8-9,18H,4-7,10H2,1-3H3;1H
InChIKeyAXYAVLALUJQVGD-UHFFFAOYSA-N
XLogP2.60
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (CID 19388477) is methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.
What is the SMILES notation for methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The canonical SMILES for methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is COc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O.Cl.
What is the InChIKey of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The InChIKey is AXYAVLALUJQVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2.ClH/c1-19-12-8-11(9-13(20-2)14(12)18)10-16-4-6-17(7-5-16)15(21)22-3;/h8-9,18H,4-7,10H2,1-3H3;1H.
What are the key properties of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride has a molecular weight of 378.95 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is sourced from PubChem (CID 19388477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).