N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine

C21H18N2O2S — CID 126125677

IUPACN-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15-3-7-18(8-4-15)22-14-17-13-19(23(24)25)9-12-21(17)26-20-10-5-16(2)6-11-20/h3-14H,1-2H3/b22-14+
InChIKeyWJZZKVJTKSEESY-HYARGMPZSA-N
MW362.45 g/mol
LogP6.11
Rot. Bonds5

About N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine

N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine (PubChem CID 126125677) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
PubChem CID126125677
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine
SMILESCc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)cc1
InChIInChI=1S/C21H18N2O2S/c1-15-3-7-18(8-4-15)22-14-17-13-19(23(24)25)9-12-21(17)26-20-10-5-16(2)6-11-20/h3-14H,1-2H3/b22-14+
InChIKeyWJZZKVJTKSEESY-HYARGMPZSA-N
XLogP6.11
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 56.11
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'}

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Related Compounds

N-(3-bromophenyl)-1-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanimine
CID 126137657
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122951
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
CID 126124279
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623740
(E)-1-(5-nitro-2-phenylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381198
1-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168631022

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine?
The IUPAC name of N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine (CID 126125677) is N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine.
What is the SMILES notation for N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine?
The canonical SMILES for N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine is Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine?
The InChIKey is WJZZKVJTKSEESY-HYARGMPZSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-15-3-7-18(8-4-15)22-14-17-13-19(23(24)25)9-12-21(17)26-20-10-5-16(2)6-11-20/h3-14H,1-2H3/b22-14+.
What are the key properties of N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine?
N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine has a molecular weight of 362.45 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methanimine is sourced from PubChem (CID 126125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).