5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

C13H12N2O3S — CID 839150

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S
InChIInChI=1S/C13H12N2O3S/c1-14-9(12(16)15(2)13(14)19)5-8-3-4-10-11(6-8)18-7-17-10/h3-6H,7H2,1-2H3
InChIKeyRFXCLDGFYWRBQW-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.44
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 839150) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID839150
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S
InChIInChI=1S/C13H12N2O3S/c1-14-9(12(16)15(2)13(14)19)5-8-3-4-10-11(6-8)18-7-17-10/h3-6H,7H2,1-2H3
InChIKeyRFXCLDGFYWRBQW-UHFFFAOYSA-N
XLogP1.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 3368648
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-1-methylimidazolidin-4-one
CID 162938933
N-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-4-oxoimidazol-2-yl]acetamide
CID 6054669
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71832930
1,3-benzodioxole-5-carbaldehyde;5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione;1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 159163808
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 889118
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126054213

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 839150) is 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RFXCLDGFYWRBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-14-9(12(16)15(2)13(14)19)5-8-3-4-10-11(6-8)18-7-17-10/h3-6H,7H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 839150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).