N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine

C25H26N2O2S — CID 71382967

IUPACN-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(C(=NSc2ccccc2[N+](=O)[O-])c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C25H26N2O2S/c1-15-11-17(3)23(18(4)12-15)25(24-19(5)13-16(2)14-20(24)6)26-30-22-10-8-7-9-21(22)27(28)29/h7-14H,1-6H3
InChIKeyLCQGZGVJJREENF-UHFFFAOYSA-N
MW418.56 g/mol
LogP6.99
Rot. Bonds5

About N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine

N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine (PubChem CID 71382967) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound NameN-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
PubChem CID71382967
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC NameN-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine
SMILESCc1cc(C)c(C(=NSc2ccccc2[N+](=O)[O-])c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C25H26N2O2S/c1-15-11-17(3)23(18(4)12-15)25(24-19(5)13-16(2)14-20(24)6)26-30-22-10-8-7-9-21(22)27(28)29/h7-14H,1-6H3
InChIKeyLCQGZGVJJREENF-UHFFFAOYSA-N
XLogP6.99
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
CID 19167896
(E)-2,2,2-trichloro-N-(2-nitrophenyl)sulfanylethanimine
CID 44722590
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine (CID 71382967) is N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine is Cc1cc(C)c(C(=NSc2ccccc2[N+](=O)[O-])c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine?
The InChIKey is LCQGZGVJJREENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-15-11-17(3)23(18(4)12-15)25(24-19(5)13-16(2)14-20(24)6)26-30-22-10-8-7-9-21(22)27(28)29/h7-14H,1-6H3.
What are the key properties of N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine?
N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine has a molecular weight of 418.56 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)sulfanyl-1,1-bis(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 71382967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).