(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C18H19N5O4S — CID 19547779

IUPAC(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C18H19N5O4S/c24-17-16(20-18(28)22(17)12-4-2-1-3-5-12)8-14-6-7-15(27-14)11-21-10-13(9-19-21)23(25)26/h6-10,12H,1-5,11H2,(H,20,28)/b16-8+
InChIKeyUTFOGUDYOMMLBI-LZYBPNLTSA-N
MW401.45 g/mol
LogP2.82
Rot. Bonds5

About (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547779) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19547779
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)NC(=S)N1C1CCCCC1
InChIInChI=1S/C18H19N5O4S/c24-17-16(20-18(28)22(17)12-4-2-1-3-5-12)8-14-6-7-15(27-14)11-21-10-13(9-19-21)23(25)26/h6-10,12H,1-5,11H2,(H,20,28)/b16-8+
InChIKeyUTFOGUDYOMMLBI-LZYBPNLTSA-N
XLogP2.82
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclohexyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547716
(5E)-3-cyclohexyl-5-[[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547771
(5Z)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26496350
(5E)-5-[[5-[(3-bromophenoxy)methyl]furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547756
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126084199
N,N-dicyclohexyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575313
(5E)-3-cyclohexyl-2-sulfanylidene-5-[[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 19547746
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-[[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19548998
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5Z)-3-cyclohexyl-5-[[3-(3-nitrophenyl)thiophen-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 87453207
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547717

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547779) is (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)NC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UTFOGUDYOMMLBI-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H19N5O4S/c24-17-16(20-18(28)22(17)12-4-2-1-3-5-12)8-14-6-7-15(27-14)11-21-10-13(9-19-21)23(25)26/h6-10,12H,1-5,11H2,(H,20,28)/b16-8+.
What are the key properties of (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 401.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).