methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate

C15H22N2O3S2 — CID 19388487

IUPACmethyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1ccc(CN2CCN(C(=S)SC)CC2)c(O)c1OC
InChIInChI=1S/C15H22N2O3S2/c1-19-12-5-4-11(13(18)14(12)20-2)10-16-6-8-17(9-7-16)15(21)22-3/h4-5,18H,6-10H2,1-3H3
InChIKeyUKWKQGHKGVQRHF-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.17
Rot. Bonds4

About methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate

methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate (PubChem CID 19388487) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
PubChem CID19388487
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Namemethyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1ccc(CN2CCN(C(=S)SC)CC2)c(O)c1OC
InChIInChI=1S/C15H22N2O3S2/c1-19-12-5-4-11(13(18)14(12)20-2)10-16-6-8-17(9-7-16)15(21)22-3/h4-5,18H,6-10H2,1-3H3
InChIKeyUKWKQGHKGVQRHF-UHFFFAOYSA-N
XLogP2.17
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate (CID 19388487) is methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate is COc1ccc(CN2CCN(C(=S)SC)CC2)c(O)c1OC.
What is the InChIKey of methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is UKWKQGHKGVQRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-19-12-5-4-11(13(18)14(12)20-2)10-16-6-8-17(9-7-16)15(21)22-3/h4-5,18H,6-10H2,1-3H3.
What are the key properties of methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate has a molecular weight of 342.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 19388487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).