5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

C13H13BrN2O2S2 — CID 4767017

IUPAC5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(Br)s2)NC(=S)N1CC1CCCO1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)
InChIKeyDGEXNZHQTKDLRX-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.75
Rot. Bonds3

About 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one

5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 4767017) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID4767017
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(=Cc2ccc(Br)s2)NC(=S)N1CC1CCCO1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)
InChIKeyDGEXNZHQTKDLRX-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.75
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 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 4767017) is 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1C(=Cc2ccc(Br)s2)NC(=S)N1CC1CCCO1.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DGEXNZHQTKDLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19).
What are the key properties of 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 373.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4767017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).