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

C18H29ClN2O3S2 — CID 19388446

IUPACpropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H28N2O3S2.ClH/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;1H
InChIKeyJDCIVFBTGDOHMK-UHFFFAOYSA-N
MW421.03 g/mol
LogP3.68
Rot. Bonds6

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

propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (PubChem CID 19388446) has the molecular formula C18H29ClN2O3S2 and a molecular weight of 421.03 g/mol. Its IUPAC name is propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
PubChem CID19388446
Molecular FormulaC18H29ClN2O3S2
Molecular Weight421.03 g/mol
Exact Mass420.13
IUPAC Namepropan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
SMILESCOc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H28N2O3S2.ClH/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;1H
InChIKeyJDCIVFBTGDOHMK-UHFFFAOYSA-N
XLogP3.68
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.03
LogP ≤ 53.68
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;hydrochloride?
The IUPAC name of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride (CID 19388446) is propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride.
What is the SMILES notation for propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The canonical SMILES for propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride is COc1cc(CN2CCN(C(=S)SC(C)C)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
The InChIKey is JDCIVFBTGDOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S2.ClH/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;1H.
What are the key properties of propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride?
propan-2-yl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride has a molecular weight of 421.03 g/mol, XLogP of 3.68, 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;hydrochloride is sourced from PubChem (CID 19388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).