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

C16H20N4O3S — CID 166435037

IUPAC(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C16H20N4O3S/c1-4-5-8-19-15(21)12(17-16(19)24)9-11-6-7-13(18(2)3)14(10-11)20(22)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,24)/b12-9-
InChIKeyQAROPKKFGRNYOA-XFXZXTDPSA-N
MW348.43 g/mol
LogP2.52
Rot. Bonds6

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

(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 166435037) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID166435037
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)NC1=S
InChIInChI=1S/C16H20N4O3S/c1-4-5-8-19-15(21)12(17-16(19)24)9-11-6-7-13(18(2)3)14(10-11)20(22)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,24)/b12-9-
InChIKeyQAROPKKFGRNYOA-XFXZXTDPSA-N
XLogP2.52
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Analyze (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-butyl-5-[(2-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545503
(5Z)-3-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 98630929
4-[(E)-(1-butyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzonitrile
CID 17403474
(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545467
3-butyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
CID 4766817
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5E)-3-butyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545490
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510465
(5E)-3-(3-ethylphenyl)-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26492936
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 8023308

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 166435037) is (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)NC1=S.
What is the InChIKey of (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QAROPKKFGRNYOA-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-5-8-19-15(21)12(17-16(19)24)9-11-6-7-13(18(2)3)14(10-11)20(22)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,24)/b12-9-.
What are the key properties of (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 166435037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).