(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate

C20H24N4OS2 — CID 135273469

IUPAC(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate
SMILESC=C(c1ccccc1)N1CCN(C(=S)SCc2nn(C)c(=O)cc2C)CC1
InChIInChI=1S/C20H24N4OS2/c1-15-13-19(25)22(3)21-18(15)14-27-20(26)24-11-9-23(10-12-24)16(2)17-7-5-4-6-8-17/h4-8,13H,2,9-12,14H2,1,3H3
InChIKeyHNRBCUKBDVAONF-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.90
Rot. Bonds4

About (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate

(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate (PubChem CID 135273469) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate
PubChem CID135273469
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate
SMILESC=C(c1ccccc1)N1CCN(C(=S)SCc2nn(C)c(=O)cc2C)CC1
InChIInChI=1S/C20H24N4OS2/c1-15-13-19(25)22(3)21-18(15)14-27-20(26)24-11-9-23(10-12-24)16(2)17-7-5-4-6-8-17/h4-8,13H,2,9-12,14H2,1,3H3
InChIKeyHNRBCUKBDVAONF-UHFFFAOYSA-N
XLogP2.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.90
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 (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate?
The IUPAC name of (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate (CID 135273469) is (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate.
What is the SMILES notation for (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate?
The canonical SMILES for (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate is C=C(c1ccccc1)N1CCN(C(=S)SCc2nn(C)c(=O)cc2C)CC1.
What is the InChIKey of (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate?
The InChIKey is HNRBCUKBDVAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-15-13-19(25)22(3)21-18(15)14-27-20(26)24-11-9-23(10-12-24)16(2)17-7-5-4-6-8-17/h4-8,13H,2,9-12,14H2,1,3H3.
What are the key properties of (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate?
(1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate has a molecular weight of 400.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethyl-6-oxopyridazin-3-yl)methyl 4-(1-phenylethenyl)piperazine-1-carbodithioate is sourced from PubChem (CID 135273469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).