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

C13H18N2O2S2 — CID 19388473

IUPACmethyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCSC(=S)N1CCN(Cc2cccc(O)c2O)CC1
InChIInChI=1S/C13H18N2O2S2/c1-19-13(18)15-7-5-14(6-8-15)9-10-3-2-4-11(16)12(10)17/h2-4,16-17H,5-9H2,1H3
InChIKeyMRDGOWKGJYVWOJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.86
Rot. Bonds2

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

methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate (PubChem CID 19388473) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate
PubChem CID19388473
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Namemethyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCSC(=S)N1CCN(Cc2cccc(O)c2O)CC1
InChIInChI=1S/C13H18N2O2S2/c1-19-13(18)15-7-5-14(6-8-15)9-10-3-2-4-11(16)12(10)17/h2-4,16-17H,5-9H2,1H3
InChIKeyMRDGOWKGJYVWOJ-UHFFFAOYSA-N
XLogP1.86
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19388508
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
methyl 4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 19388427
3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 143368417
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 82974919
2-methyl-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 112553363
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-4-ol
CID 117170857
2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate (CID 19388473) is methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate is CSC(=S)N1CCN(Cc2cccc(O)c2O)CC1.
What is the InChIKey of methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is MRDGOWKGJYVWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-19-13(18)15-7-5-14(6-8-15)9-10-3-2-4-11(16)12(10)17/h2-4,16-17H,5-9H2,1H3.
What are the key properties of methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate?
methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate has a molecular weight of 298.43 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dihydroxyphenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 19388473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).