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

C15H20N4OS — CID 19547716

IUPAC(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C15H20N4OS/c1-2-18-10-11(9-16-18)8-13-14(20)19(15(21)17-13)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,17,21)/b13-8+
InChIKeyJTLMWHGLNBQTBB-MDWZMJQESA-N
MW304.42 g/mol
LogP2.29
Rot. Bonds3

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

(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547716) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19547716
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCn1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cn1
InChIInChI=1S/C15H20N4OS/c1-2-18-10-11(9-16-18)8-13-14(20)19(15(21)17-13)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,17,21)/b13-8+
InChIKeyJTLMWHGLNBQTBB-MDWZMJQESA-N
XLogP2.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.29
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

3-cyclohexyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114691
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-3-cyclopropyl-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548618
(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547779
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
ethyl 2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 1283326
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547716) is (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1cc(/C=C2/NC(=S)N(C3CCCCC3)C2=O)cn1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JTLMWHGLNBQTBB-MDWZMJQESA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-18-10-11(9-16-18)8-13-14(20)19(15(21)17-13)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3,(H,17,21)/b13-8+.
What are the key properties of (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).