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

C15H19N3OS — CID 900430

IUPAC(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\C(=O)N(C)C(=S)N2C)c(C)n1C1CC1
InChIInChI=1S/C15H19N3OS/c1-9-7-11(10(2)18(9)12-5-6-12)8-13-14(19)17(4)15(20)16(13)3/h7-8,12H,5-6H2,1-4H3/b13-8+
InChIKeyJXIHJHXQVDFVFD-MDWZMJQESA-N
MW289.40 g/mol
LogP2.47
Rot. Bonds2

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

(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 900430) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID900430
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILESCc1cc(/C=C2\C(=O)N(C)C(=S)N2C)c(C)n1C1CC1
InChIInChI=1S/C15H19N3OS/c1-9-7-11(10(2)18(9)12-5-6-12)8-13-14(19)17(4)15(20)16(13)3/h7-8,12H,5-6H2,1-4H3/b13-8+
InChIKeyJXIHJHXQVDFVFD-MDWZMJQESA-N
XLogP2.47
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 6526979
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
(5Z)-5-[(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126138577
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
(3Z,5Z)-3,5-bis[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-ethylpiperidin-4-one
CID 2332670
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
(5Z)-5-[(2,5-dihydroxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 163416632
(5Z)-1,3-dimethyl-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 126054282
2-amino-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-thiazol-4-one
CID 3471496
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91690912
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 900430) is (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is Cc1cc(/C=C2\C(=O)N(C)C(=S)N2C)c(C)n1C1CC1.
What is the InChIKey of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JXIHJHXQVDFVFD-MDWZMJQESA-N. The full InChI is InChI=1S/C15H19N3OS/c1-9-7-11(10(2)18(9)12-5-6-12)8-13-14(19)17(4)15(20)16(13)3/h7-8,12H,5-6H2,1-4H3/b13-8+.
What are the key properties of (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 900430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).