(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C9H6Br2N2OS2 — CID 19287982

IUPAC(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S
InChIInChI=1S/C9H6Br2N2OS2/c1-13-8(14)6(12-9(13)15)3-4-2-5(10)7(11)16-4/h2-3H,1H3,(H,12,15)/b6-3+
InChIKeyAIKRRLCCHCFVDC-ZZXKWVIFSA-N
MW382.10 g/mol
LogP2.96
Rot. Bonds1

About (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19287982) has the molecular formula C9H6Br2N2OS2 and a molecular weight of 382.10 g/mol. Its IUPAC name is (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID19287982
Molecular FormulaC9H6Br2N2OS2
Molecular Weight382.10 g/mol
Exact Mass379.83
IUPAC Name(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S
InChIInChI=1S/C9H6Br2N2OS2/c1-13-8(14)6(12-9(13)15)3-4-2-5(10)7(11)16-4/h2-3H,1H3,(H,12,15)/b6-3+
InChIKeyAIKRRLCCHCFVDC-ZZXKWVIFSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.10
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548919
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 17125804
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19288027
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020215
5-[(3-chlorophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 71318776
(5E)-3-methyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19287912
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 5415539
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 135770942
(5E)-3-methyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]imidazolidin-4-one
CID 19287895
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 87468954
5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 884257
(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19549238

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 19287982) is (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S.
What is the InChIKey of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AIKRRLCCHCFVDC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H6Br2N2OS2/c1-13-8(14)6(12-9(13)15)3-4-2-5(10)7(11)16-4/h2-3H,1H3,(H,12,15)/b6-3+.
What are the key properties of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 382.10 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19287982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).