propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate

C18H28N2O3S2 — CID 19388447

IUPACpropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H28N2O3S2/c1-13(2)25-18(24)20-8-6-19(7-9-20)12-14-10-15(21-3)17(23-5)16(11-14)22-4/h10-11,13H,6-9,12H2,1-5H3
InChIKeyAFVBASUUDGBHKA-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.26
Rot. Bonds6

About propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate

propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate (PubChem CID 19388447) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
PubChem CID19388447
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC Namepropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
SMILESCOc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C18H28N2O3S2/c1-13(2)25-18(24)20-8-6-19(7-9-20)12-14-10-15(21-3)17(23-5)16(11-14)22-4/h10-11,13H,6-9,12H2,1-5H3
InChIKeyAFVBASUUDGBHKA-UHFFFAOYSA-N
XLogP3.26
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
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 propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The IUPAC name of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate (CID 19388447) is propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate.
What is the SMILES notation for propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The canonical SMILES for propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate is COc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
The InChIKey is AFVBASUUDGBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S2/c1-13(2)25-18(24)20-8-6-19(7-9-20)12-14-10-15(21-3)17(23-5)16(11-14)22-4/h10-11,13H,6-9,12H2,1-5H3.
What are the key properties of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate?
propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate has a molecular weight of 384.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate is sourced from PubChem (CID 19388447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).