5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C17H16IN3OS — CID 3251261

IUPAC5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(C=C3NC(=S)NC3=O)c2C)cc1I
InChIInChI=1S/C17H16IN3OS/c1-9-4-5-13(8-14(9)18)21-10(2)6-12(11(21)3)7-15-16(22)20-17(23)19-15/h4-8H,1-3H3,(H2,19,20,22,23)
InChIKeyQAOXWRWUOBVWIV-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.35
Rot. Bonds2

About 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3251261) has the molecular formula C17H16IN3OS and a molecular weight of 437.31 g/mol. Its IUPAC name is 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3251261
Molecular FormulaC17H16IN3OS
Molecular Weight437.31 g/mol
Exact Mass437.01
IUPAC Name5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(C=C3NC(=S)NC3=O)c2C)cc1I
InChIInChI=1S/C17H16IN3OS/c1-9-4-5-13(8-14(9)18)21-10(2)6-12(11(21)3)7-15-16(22)20-17(23)19-15/h4-8H,1-3H3,(H2,19,20,22,23)
InChIKeyQAOXWRWUOBVWIV-UHFFFAOYSA-N
XLogP3.35
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 793193
(5E)-5-[[1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 21209192
(5Z)-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2280157
(5E)-5-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 921631
5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2883536
(5Z)-5-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6248542
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 817640
4-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1319304
4-[3-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 2914219
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 126017335
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3251261) is 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(-n2c(C)cc(C=C3NC(=S)NC3=O)c2C)cc1I.
What is the InChIKey of 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QAOXWRWUOBVWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3OS/c1-9-4-5-13(8-14(9)18)21-10(2)6-12(11(21)3)7-15-16(22)20-17(23)19-15/h4-8H,1-3H3,(H2,19,20,22,23).
What are the key properties of 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 437.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3251261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).