(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one

C18H20N4OS — CID 29089497

IUPAC(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
SMILESCc1nn(C)c(C)c1/C=C1/NC(=S)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C18H20N4OS/c1-11-15(13(3)21(4)20-11)10-16-17(23)22(18(24)19-16)12(2)14-8-6-5-7-9-14/h5-10,12H,1-4H3,(H,19,24)/b16-10+/t12-/m0/s1
InChIKeyIJVYELBVXPFQNJ-SEJMYLSOSA-N
MW340.45 g/mol
LogP2.86
Rot. Bonds3

About (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one

(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one (PubChem CID 29089497) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
PubChem CID29089497
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
SMILESCc1nn(C)c(C)c1/C=C1/NC(=S)N([C@@H](C)c2ccccc2)C1=O
InChIInChI=1S/C18H20N4OS/c1-11-15(13(3)21(4)20-11)10-16-17(23)22(18(24)19-16)12(2)14-8-6-5-7-9-14/h5-10,12H,1-4H3,(H,19,24)/b16-10+/t12-/m0/s1
InChIKeyIJVYELBVXPFQNJ-SEJMYLSOSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.86
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-(2-ethylphenyl)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one
CID 19549118
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19548400
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547000
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548529
(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548512
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5Z)-5-[[5-[(2-methoxyphenoxy)methyl]furan-2-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548441
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19548481

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The IUPAC name of (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one (CID 29089497) is (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one.
What is the SMILES notation for (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The canonical SMILES for (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one is Cc1nn(C)c(C)c1/C=C1/NC(=S)N([C@@H](C)c2ccccc2)C1=O.
What is the InChIKey of (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
The InChIKey is IJVYELBVXPFQNJ-SEJMYLSOSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-15(13(3)21(4)20-11)10-16-17(23)22(18(24)19-16)12(2)14-8-6-5-7-9-14/h5-10,12H,1-4H3,(H,19,24)/b16-10+/t12-/m0/s1.
What are the key properties of (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one?
(5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]imidazolidin-4-one is sourced from PubChem (CID 29089497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).