[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate

C26H16Cl2N4O4S2 — CID 71465652

IUPAC[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
SMILESO=[N+]([O-])c1ccc(/C(=N/c2ccc(Cl)cc2)SS/C(=N/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H16Cl2N4O4S2/c27-19-5-9-21(10-6-19)29-25(17-1-13-23(14-2-17)31(33)34)37-38-26(30-22-11-7-20(28)8-12-22)18-3-15-24(16-4-18)32(35)36/h1-16H/b29-25-,30-26+
InChIKeyLGVXKGYRURBBQF-ZUSIYWPSSA-N
MW583.48 g/mol
LogP9.05
Rot. Bonds6

About [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate

[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate (PubChem CID 71465652) has the molecular formula C26H16Cl2N4O4S2 and a molecular weight of 583.48 g/mol. Its IUPAC name is [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate.

Molecular Properties

Compound Name[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
PubChem CID71465652
Molecular FormulaC26H16Cl2N4O4S2
Molecular Weight583.48 g/mol
Exact Mass582.00
IUPAC Name[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
SMILESO=[N+]([O-])c1ccc(/C(=N/c2ccc(Cl)cc2)SS/C(=N/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H16Cl2N4O4S2/c27-19-5-9-21(10-6-19)29-25(17-1-13-23(14-2-17)31(33)34)37-38-26(30-22-11-7-20(28)8-12-22)18-3-15-24(16-4-18)32(35)36/h1-16H/b29-25-,30-26+
InChIKeyLGVXKGYRURBBQF-ZUSIYWPSSA-N
XLogP9.05
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide
CID 11142568
CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
(4-nitrophenyl) N-phenylbenzenecarboximidothioate
CID 601888
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
2-[[[(4-chlorophenyl)diazenyl]-(4-nitrophenyl)methylidene]amino]benzoic acid
CID 71375858
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
CID 18948540
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069

Frequently Asked Questions

What is the IUPAC name of [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate?
The IUPAC name of [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate (CID 71465652) is [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate.
What is the SMILES notation for [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate?
The canonical SMILES for [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate is O=[N+]([O-])c1ccc(/C(=N/c2ccc(Cl)cc2)SS/C(=N/c2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate?
The InChIKey is LGVXKGYRURBBQF-ZUSIYWPSSA-N. The full InChI is InChI=1S/C26H16Cl2N4O4S2/c27-19-5-9-21(10-6-19)29-25(17-1-13-23(14-2-17)31(33)34)37-38-26(30-22-11-7-20(28)8-12-22)18-3-15-24(16-4-18)32(35)36/h1-16H/b29-25-,30-26+.
What are the key properties of [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate?
[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate has a molecular weight of 583.48 g/mol, XLogP of 9.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate is sourced from PubChem (CID 71465652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).