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

C15H22N2O3S2 — CID 19388427

IUPACmethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O
InChIInChI=1S/C15H22N2O3S2/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
InChIKeyHBJYTRGUZKQGTK-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.17
Rot. Bonds4

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

methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate (PubChem CID 19388427) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
PubChem CID19388427
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Namemethyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O
InChIInChI=1S/C15H22N2O3S2/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
InChIKeyHBJYTRGUZKQGTK-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175
(4-ethylpiperazin-1-yl)-[1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 4567358
(4-hydroxy-3,5-dimethoxyphenyl)methyl 4-methylpiperazine-1-carbodithioate;hydrochloride
CID 88806154
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
4-[[4-(2-adamantyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1148367
2,6-dimethoxy-4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-ylmethyl)phenol
CID 26358589
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690
2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 17366102

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate (CID 19388427) is methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate is COc1cc(CN2CCN(C(=S)SC)CC2)cc(OC)c1O.
What is the InChIKey of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is HBJYTRGUZKQGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/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.
What are the key properties of methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate?
methyl 4-[(4-hydroxy-3,5-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-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 19388427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).