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

C14H14N2O3S — CID 6005454

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S
InChIInChI=1S/C14H14N2O3S/c1-2-5-16-13(17)10(15-14(16)20)6-9-3-4-11-12(7-9)19-8-18-11/h3-4,6-7H,2,5,8H2,1H3,(H,15,20)/b10-6-
InChIKeyRURFWHSQOKQUIO-POHAHGRESA-N
MW290.34 g/mol
LogP1.88
Rot. Bonds3

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

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6005454) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6005454
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S
InChIInChI=1S/C14H14N2O3S/c1-2-5-16-13(17)10(15-14(16)20)6-9-3-4-11-12(7-9)19-8-18-11/h3-4,6-7H,2,5,8H2,1H3,(H,15,20)/b10-6-
InChIKeyRURFWHSQOKQUIO-POHAHGRESA-N
XLogP1.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one (CID 6005454) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RURFWHSQOKQUIO-POHAHGRESA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-5-16-13(17)10(15-14(16)20)6-9-3-4-11-12(7-9)19-8-18-11/h3-4,6-7H,2,5,8H2,1H3,(H,15,20)/b10-6-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 290.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-propyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6005454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).