5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one

C24H24N4O5S — CID 1474801

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O5S/c29-23-18(9-16-1-3-19-21(10-16)32-14-30-19)25-24(34)28(23)13-27-7-5-26(6-8-27)12-17-2-4-20-22(11-17)33-15-31-20/h1-4,9-11H,5-8,12-15H2,(H,25,34)
InChIKeyDRGOZTBSCCOJJH-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.98
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 1474801) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID1474801
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H24N4O5S/c29-23-18(9-16-1-3-19-21(10-16)32-14-30-19)25-24(34)28(23)13-27-7-5-26(6-8-27)12-17-2-4-20-22(11-17)33-15-31-20/h1-4,9-11H,5-8,12-15H2,(H,25,34)
InChIKeyDRGOZTBSCCOJJH-UHFFFAOYSA-N
XLogP1.98
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-benzyl-2-sulfanylideneimidazolidin-4-one
CID 10980664
tert-butyl 4-[[4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]piperazine-1-carboxylate
CID 1474779
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5427016
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5369167
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one (CID 1474801) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one is O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DRGOZTBSCCOJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c29-23-18(9-16-1-3-19-21(10-16)32-14-30-19)25-24(34)28(23)13-27-7-5-26(6-8-27)12-17-2-4-20-22(11-17)33-15-31-20/h1-4,9-11H,5-8,12-15H2,(H,25,34).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 480.55 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1474801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).