(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

C13H10Br2N4OS2 — CID 19548919

IUPAC(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S
InChIInChI=1S/C13H10Br2N4OS2/c1-6-10(5-18(2)17-6)19-12(20)9(16-13(19)21)4-7-3-8(14)11(15)22-7/h3-5H,1-2H3,(H,16,21)/b9-4+
InChIKeyURQAKZMOTIBYOV-RUDMXATFSA-N
MW462.19 g/mol
LogP3.58
Rot. Bonds2

About (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548919) has the molecular formula C13H10Br2N4OS2 and a molecular weight of 462.19 g/mol. Its IUPAC name is (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548919
Molecular FormulaC13H10Br2N4OS2
Molecular Weight462.19 g/mol
Exact Mass459.87
IUPAC Name(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1N1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S
InChIInChI=1S/C13H10Br2N4OS2/c1-6-10(5-18(2)17-6)19-12(20)9(16-13(19)21)4-7-3-8(14)11(15)22-7/h3-5H,1-2H3,(H,16,21)/b9-4+
InChIKeyURQAKZMOTIBYOV-RUDMXATFSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.19
LogP ≤ 53.58
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

(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287982
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548955
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
(5E)-5-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548967
(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548895
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548987
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548998
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548860

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (CID 19548919) is (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1N1C(=O)/C(=C\c2cc(Br)c(Br)s2)NC1=S.
What is the InChIKey of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is URQAKZMOTIBYOV-RUDMXATFSA-N. The full InChI is InChI=1S/C13H10Br2N4OS2/c1-6-10(5-18(2)17-6)19-12(20)9(16-13(19)21)4-7-3-8(14)11(15)22-7/h3-5H,1-2H3,(H,16,21)/b9-4+.
What are the key properties of (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 462.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).