[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate

C30H42N4O6S4 — CID 88521116

IUPAC[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1ccc(CN2CCN(C(=S)SSC(=S)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C30H42N4O6S4/c1-35-23-9-7-21(25(37-3)27(23)39-5)19-31-11-15-33(16-12-31)29(41)43-44-30(42)34-17-13-32(14-18-34)20-22-8-10-24(36-2)28(40-6)26(22)38-4/h7-10H,11-20H2,1-6H3
InChIKeyDRKPMXWZEVKBSJ-UHFFFAOYSA-N
MW682.96 g/mol
LogP4.62
Rot. Bonds10

About [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate

[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate (PubChem CID 88521116) has the molecular formula C30H42N4O6S4 and a molecular weight of 682.96 g/mol. Its IUPAC name is [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Name[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
PubChem CID88521116
Molecular FormulaC30H42N4O6S4
Molecular Weight682.96 g/mol
Exact Mass682.20
IUPAC Name[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1ccc(CN2CCN(C(=S)SSC(=S)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)CC2)c(OC)c1OC
InChIInChI=1S/C30H42N4O6S4/c1-35-23-9-7-21(25(37-3)27(23)39-5)19-31-11-15-33(16-12-31)29(41)43-44-30(42)34-17-13-32(14-18-34)20-22-8-10-24(36-2)28(40-6)26(22)38-4/h7-10H,11-20H2,1-6H3
InChIKeyDRKPMXWZEVKBSJ-UHFFFAOYSA-N
XLogP4.62
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.96
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate with MolForge

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Related Compounds

1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
N-(4-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 24745617
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate (CID 88521116) is [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate is COc1ccc(CN2CCN(C(=S)SSC(=S)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)CC2)c(OC)c1OC.
What is the InChIKey of [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is DRKPMXWZEVKBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6S4/c1-35-23-9-7-21(25(37-3)27(23)39-5)19-31-11-15-33(16-12-31)29(41)43-44-30(42)34-17-13-32(14-18-34)20-22-8-10-24(36-2)28(40-6)26(22)38-4/h7-10H,11-20H2,1-6H3.
What are the key properties of [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate has a molecular weight of 682.96 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 88521116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).