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

C12H14N4OS — CID 6388755

IUPAC(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1/C=C1/NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C12H14N4OS/c1-7-8(6-15(2)14-7)5-10-11(17)16(9-3-4-9)12(18)13-10/h5-6,9H,3-4H2,1-2H3,(H,13,18)/b10-5+
InChIKeyIWRSIGMIKVLPQD-BJMVGYQFSA-N
MW262.34 g/mol
LogP0.95
Rot. Bonds2

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

(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6388755) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6388755
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1nn(C)cc1/C=C1/NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C12H14N4OS/c1-7-8(6-15(2)14-7)5-10-11(17)16(9-3-4-9)12(18)13-10/h5-6,9H,3-4H2,1-2H3,(H,13,18)/b10-5+
InChIKeyIWRSIGMIKVLPQD-BJMVGYQFSA-N
XLogP0.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.95
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)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6209982
3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
(5E)-3-cyclopropyl-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548603
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 1021626
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548623
3-(1,3-dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396067
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546767
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4523981
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6388755) is (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1nn(C)cc1/C=C1/NC(=S)N(C2CC2)C1=O.
What is the InChIKey of (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IWRSIGMIKVLPQD-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-8(6-15(2)14-7)5-10-11(17)16(9-3-4-9)12(18)13-10/h5-6,9H,3-4H2,1-2H3,(H,13,18)/b10-5+.
What are the key properties of (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 262.34 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6388755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).