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

C14H15N3O3S — CID 19547022

IUPAC(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C14H15N3O3S/c1-9(2)8-16-13(18)12(15-14(16)21)7-10-4-3-5-11(6-10)17(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)/b12-7+
InChIKeyLNBWRTXZEMWSCD-KPKJPENVSA-N
MW305.36 g/mol
LogP2.31
Rot. Bonds4

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

(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547022) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19547022
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C14H15N3O3S/c1-9(2)8-16-13(18)12(15-14(16)21)7-10-4-3-5-11(6-10)17(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)/b12-7+
InChIKeyLNBWRTXZEMWSCD-KPKJPENVSA-N
XLogP2.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.31
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)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547103
(5E)-5-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547155
5-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1286173
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547128
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
(5E)-5-[(3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 5467828
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547046
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19581145
(5E)-5-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547010
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547022) is (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CC(C)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC1=S.
What is the InChIKey of (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LNBWRTXZEMWSCD-KPKJPENVSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(2)8-16-13(18)12(15-14(16)21)7-10-4-3-5-11(6-10)17(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)/b12-7+.
What are the key properties of (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 305.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methylpropyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).