copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride

C24H34Cl2CuN6O6S2 — CID 11787349

IUPACcopper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
SMILESCCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.CCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/2C12H17N3O3S.2ClH.Cu/c2*1-3-7-14(8-4-2)12(19)13-9-10-5-6-11(18-10)15(16)17;;;/h2*5-6,9H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*13-9+;;;
InChIKeyLBJLZFQQOHXMHA-UBTFDZPSSA-L
MW701.16 g/mol
LogP0.03
Rot. Bonds12

About copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride

copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride (PubChem CID 11787349) has the molecular formula C24H34Cl2CuN6O6S2 and a molecular weight of 701.16 g/mol. Its IUPAC name is copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride.

Molecular Properties

Compound Namecopper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
PubChem CID11787349
Molecular FormulaC24H34Cl2CuN6O6S2
Molecular Weight701.16 g/mol
Exact Mass699.07
IUPAC Namecopper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride
SMILESCCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.CCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.[Cl-].[Cl-].[Cu+2]
InChIInChI=1S/2C12H17N3O3S.2ClH.Cu/c2*1-3-7-14(8-4-2)12(19)13-9-10-5-6-11(18-10)15(16)17;;;/h2*5-6,9H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*13-9+;;;
InChIKeyLBJLZFQQOHXMHA-UBTFDZPSSA-L
XLogP0.03
TPSA143.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.16
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

(Z)-2-(dipropylamino)-3-(5-nitrofuran-2-yl)prop-2-enehydrazide
CID 6434137
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
(1E)-1-[(5-nitrofuran-2-yl)methylidene]guanidine
CID 122707394
1-(4-methylphenyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 5418895
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
(3E)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(pyridin-4-ylmethylidene)urea
CID 10452903
propyl N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamimidothioate;hydroiodide
CID 54605822
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
butyl N-[[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoylamino]carbamate
CID 134124807
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiourea
CID 9176284

Frequently Asked Questions

What is the IUPAC name of copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride?
The IUPAC name of copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride (CID 11787349) is copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride.
What is the SMILES notation for copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride?
The canonical SMILES for copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride is CCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.CCCN(CCC)C(=S)/N=C/c1ccc([N+](=O)[O-])o1.[Cl-].[Cl-].[Cu+2].
What is the InChIKey of copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride?
The InChIKey is LBJLZFQQOHXMHA-UBTFDZPSSA-L. The full InChI is InChI=1S/2C12H17N3O3S.2ClH.Cu/c2*1-3-7-14(8-4-2)12(19)13-9-10-5-6-11(18-10)15(16)17;;;/h2*5-6,9H,3-4,7-8H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*13-9+;;;.
What are the key properties of copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride?
copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride has a molecular weight of 701.16 g/mol, XLogP of 0.03, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((3E)-3-[(5-nitrofuran-2-yl)methylidene]-1,1-dipropylthiourea);dichloride is sourced from PubChem (CID 11787349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).