(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C13H13BrN2O2S — CID 92976724

IUPAC(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCOc1ccc(Br)cc1/C=C1/NC(=S)NC1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-5-18-11-4-3-9(14)6-8(11)7-10-12(17)16-13(19)15-10/h3-4,6-7H,2,5H2,1H3,(H2,15,16,17,19)/b10-7+
InChIKeyPMPDZOFDQNAADH-JXMROGBWSA-N
MW341.23 g/mol
LogP2.58
Rot. Bonds4

About (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 92976724) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID92976724
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCOc1ccc(Br)cc1/C=C1/NC(=S)NC1=O
InChIInChI=1S/C13H13BrN2O2S/c1-2-5-18-11-4-3-9(14)6-8(11)7-10-12(17)16-13(19)15-10/h3-4,6-7H,2,5H2,1H3,(H2,15,16,17,19)/b10-7+
InChIKeyPMPDZOFDQNAADH-JXMROGBWSA-N
XLogP2.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498489
(5Z)-5-[[2-[2-[2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 99902487
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3096391
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2940231
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 92976724) is (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCCOc1ccc(Br)cc1/C=C1/NC(=S)NC1=O.
What is the InChIKey of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PMPDZOFDQNAADH-JXMROGBWSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-2-5-18-11-4-3-9(14)6-8(11)7-10-12(17)16-13(19)15-10/h3-4,6-7H,2,5H2,1H3,(H2,15,16,17,19)/b10-7+.
What are the key properties of (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 341.23 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 92976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).