(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

C10H11BrN4OS — CID 135770942

IUPAC(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Br)c1/C=C1/NC(=S)N(C)C1=O
InChIInChI=1S/C10H11BrN4OS/c1-3-15-8(6(11)5-12-15)4-7-9(16)14(2)10(17)13-7/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+
InChIKeyHHYGFLBGFOVOFN-QPJJXVBHSA-N
MW315.20 g/mol
LogP1.35
Rot. Bonds2

About (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 135770942) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID135770942
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Br)c1/C=C1/NC(=S)N(C)C1=O
InChIInChI=1S/C10H11BrN4OS/c1-3-15-8(6(11)5-12-15)4-7-9(16)14(2)10(17)13-7/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+
InChIKeyHHYGFLBGFOVOFN-QPJJXVBHSA-N
XLogP1.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.35
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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Related Compounds

(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786620
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786580
(5E)-5-[(4,5-dibromothiophen-2-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 19287982
4-bromo-1-ethylpyrazole-5-carbaldehyde
CID 7019417
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786722
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 17125804
(5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1020215
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
(5E)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813
4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 135770942) is (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is CCn1ncc(Br)c1/C=C1/NC(=S)N(C)C1=O.
What is the InChIKey of (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is HHYGFLBGFOVOFN-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-3-15-8(6(11)5-12-15)4-7-9(16)14(2)10(17)13-7/h4-5H,3H2,1-2H3,(H,13,17)/b7-4+.
What are the key properties of (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 315.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135770942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).