(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C12H11N3O3S — CID 2180842

IUPAC(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N(C)C1=S
InChIInChI=1S/C12H11N3O3S/c1-13-10(11(16)14(2)12(13)19)7-8-4-3-5-9(6-8)15(17)18/h3-7H,1-2H3/b10-7-
InChIKeyRKENABXMBFXRSI-YFHOEESVSA-N
MW277.31 g/mol
LogP1.62
Rot. Bonds2

About (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2180842) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID2180842
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N(C)C1=S
InChIInChI=1S/C12H11N3O3S/c1-13-10(11(16)14(2)12(13)19)7-8-4-3-5-9(6-8)15(17)18/h3-7H,1-2H3/b10-7-
InChIKeyRKENABXMBFXRSI-YFHOEESVSA-N
XLogP1.62
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1025793
5-[[3-(2-hydroxyethoxy)phenyl]methylidene]-1-methyl-3-(2-methyl-4-nitrophenyl)-2-sulfanylideneimidazolidin-4-one
CID 71958288
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
CID 78126578
(5E)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-bis(2-thiophen-2-ylethyl)imidazolidin-4-one
CID 71596668
(5Z)-1,3-dimethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126045189
(5Z)-1,3-dimethyl-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 839169
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 2180842) is (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)N(C)C1=S.
What is the InChIKey of (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is RKENABXMBFXRSI-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-13-10(11(16)14(2)12(13)19)7-8-4-3-5-9(6-8)15(17)18/h3-7H,1-2H3/b10-7-.
What are the key properties of (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 277.31 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,3-dimethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2180842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).