(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C14H15N3O3S — CID 19545503

IUPAC(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC1=S
InChIInChI=1S/C14H15N3O3S/c1-2-3-8-16-13(18)11(15-14(16)21)9-10-6-4-5-7-12(10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,21)/b11-9+
InChIKeyWRLDGQDTLZHOMZ-PKNBQFBNSA-N
MW305.36 g/mol
LogP2.45
Rot. Bonds5

About (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545503) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545503
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC1=S
InChIInChI=1S/C14H15N3O3S/c1-2-3-8-16-13(18)11(15-14(16)21)9-10-6-4-5-7-12(10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,21)/b11-9+
InChIKeyWRLDGQDTLZHOMZ-PKNBQFBNSA-N
XLogP2.45
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 166435037
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 4766817
5-[(2-ethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 4282680
(5Z)-3-(3-iodophenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6435081
(5Z)-3-(3-ethoxypropyl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 98630242
5-[(2-bromophenyl)methylidene]-3-butylimidazolidine-2,4-dione
CID 54398318
(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545307
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245102
(5Z)-5-[(3-hydroxy-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 166435040

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545503) is (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])NC1=S.
What is the InChIKey of (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WRLDGQDTLZHOMZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-3-8-16-13(18)11(15-14(16)21)9-10-6-4-5-7-12(10)17(19)20/h4-7,9H,2-3,8H2,1H3,(H,15,21)/b11-9+.
What are the key properties of (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 305.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).