(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C20H19N3O3S2 — CID 87453207

IUPAC(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2sccc2-c2cccc([N+](=O)[O-])c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C20H19N3O3S2/c24-19-17(21-20(27)22(19)14-6-2-1-3-7-14)12-18-16(9-10-28-18)13-5-4-8-15(11-13)23(25)26/h4-5,8-12,14H,1-3,6-7H2,(H,21,27)/b17-12-
InChIKeyBKTBHZCKNXPDBY-ATVHPVEESA-N
MW413.52 g/mol
LogP4.71
Rot. Bonds4

About (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 87453207) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID87453207
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C/c2sccc2-c2cccc([N+](=O)[O-])c2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C20H19N3O3S2/c24-19-17(21-20(27)22(19)14-6-2-1-3-7-14)12-18-16(9-10-28-18)13-5-4-8-15(11-13)23(25)26/h4-5,8-12,14H,1-3,6-7H2,(H,21,27)/b17-12-
InChIKeyBKTBHZCKNXPDBY-ATVHPVEESA-N
XLogP4.71
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5E)-3-cyclopropyl-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548623
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547790
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126096600
(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547779
(5E)-5-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
(5E)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547848
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 87453207) is (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2sccc2-c2cccc([N+](=O)[O-])c2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BKTBHZCKNXPDBY-ATVHPVEESA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-19-17(21-20(27)22(19)14-6-2-1-3-7-14)12-18-16(9-10-28-18)13-5-4-8-15(11-13)23(25)26/h4-5,8-12,14H,1-3,6-7H2,(H,21,27)/b17-12-.
What are the key properties of (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87453207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).