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

C18H22N2O3S — CID 3368648

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S
InChIInChI=1S/C18H22N2O3S/c1-3-4-5-6-9-20-17(21)14(19(2)18(20)24)10-13-7-8-15-16(11-13)23-12-22-15/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyPFQLYAWMZXNCNH-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.40
Rot. Bonds6

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

5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 3368648) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID3368648
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S
InChIInChI=1S/C18H22N2O3S/c1-3-4-5-6-9-20-17(21)14(19(2)18(20)24)10-13-7-8-15-16(11-13)23-12-22-15/h7-8,10-11H,3-6,9,12H2,1-2H3
InChIKeyPFQLYAWMZXNCNH-UHFFFAOYSA-N
XLogP3.40
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
pentyl 6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 4759432
5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 889118
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
propyl 4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 4758738
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)hexanamide
CID 4759364
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6528490
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
N'-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-2-chlorobenzohydrazide
CID 4759394
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(dibutylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 4645064

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 3368648) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCCCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)N(C)C1=S.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PFQLYAWMZXNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-4-5-6-9-20-17(21)14(19(2)18(20)24)10-13-7-8-15-16(11-13)23-12-22-15/h7-8,10-11H,3-6,9,12H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.40, 6 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)-3-hexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3368648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).