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

C13H14BrN3O2S2 — CID 5468929

IUPAC(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCOCC1
InChIInChI=1S/C13H14BrN3O2S2/c14-11-2-1-9(21-11)7-10-12(18)17(13(20)15-10)8-16-3-5-19-6-4-16/h1-2,7H,3-6,8H2,(H,15,20)/b10-7-
InChIKeyNLPCGWGVNAPOKC-YFHOEESVSA-N
MW388.31 g/mol
LogP1.86
Rot. Bonds3

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

(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 5468929) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID5468929
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCOCC1
InChIInChI=1S/C13H14BrN3O2S2/c14-11-2-1-9(21-11)7-10-12(18)17(13(20)15-10)8-16-3-5-19-6-4-16/h1-2,7H,3-6,8H2,(H,15,20)/b10-7-
InChIKeyNLPCGWGVNAPOKC-YFHOEESVSA-N
XLogP1.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-((5-Bromo-2-thienyl)methylene)-2-thioxo-4-imidazolidinone
CID 5468923
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 5468930
3-(4-Morpholinylmethyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 5469471
5-((5-Bromo-2-thienyl)methylene)-3-(1-piperidinylmethyl)-2-thioxo-4-imidazolidinone
CID 5911255
5-((5-Bromo-2-thienyl)methylene)-3-(4-morpholinylmethyl)-2-thioxo-4-imidazolidinone
CID 5917722
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 840179
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 2166233
5-[(5-Bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3005176
5-[(5-Bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 3005182
5-[(5-Bromothiophen-2-yl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 3005183
3-(Morpholin-4-ylmethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 3005282
5-[(5-Bromothiophen-2-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 4766396

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one (CID 5468929) is (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2ccc(Br)s2)NC(=S)N1CN1CCOCC1.
What is the InChIKey of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NLPCGWGVNAPOKC-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c14-11-2-1-9(21-11)7-10-12(18)17(13(20)15-10)8-16-3-5-19-6-4-16/h1-2,7H,3-6,8H2,(H,15,20)/b10-7-.
What are the key properties of (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 388.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromothiophen-2-yl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5468929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).