(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

C16H18N2O3S — CID 98630929

IUPAC(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)NC1=S
InChIInChI=1S/C16H18N2O3S/c1-2-3-6-18-15(19)12(17-16(18)22)9-11-4-5-13-14(10-11)21-8-7-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,22)/b12-9-
InChIKeyWPBCCILDIUIHDR-XFXZXTDPSA-N
MW318.40 g/mol
LogP2.32
Rot. Bonds4

About (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one

(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 98630929) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID98630929
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)NC1=S
InChIInChI=1S/C16H18N2O3S/c1-2-3-6-18-15(19)12(17-16(18)22)9-11-4-5-13-14(10-11)21-8-7-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,22)/b12-9-
InChIKeyWPBCCILDIUIHDR-XFXZXTDPSA-N
XLogP2.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.32
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)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one (CID 98630929) is (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)NC1=S.
What is the InChIKey of (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WPBCCILDIUIHDR-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-3-6-18-15(19)12(17-16(18)22)9-11-4-5-13-14(10-11)21-8-7-20-13/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,22)/b12-9-.
What are the key properties of (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 98630929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).