N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide

C27H22N4O5S — CID 4653810

IUPACN-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(N(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C(=N/c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O5S/c1-19-8-10-21(11-9-19)28-27(20-6-4-3-5-7-20)29(22-12-15-24(36-2)16-13-22)37-26-17-14-23(30(32)33)18-25(26)31(34)35/h3-18H,1-2H3/b28-27+
InChIKeyCZYAAHYYAVZRCI-BYYHNAKLSA-N
MW514.56 g/mol
LogP7.11
Rot. Bonds8

About N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide

N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide (PubChem CID 4653810) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide
PubChem CID4653810
Molecular FormulaC27H22N4O5S
Molecular Weight514.56 g/mol
Exact Mass514.13
IUPAC NameN-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide
SMILESCOc1ccc(N(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C(=N/c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O5S/c1-19-8-10-21(11-9-19)28-27(20-6-4-3-5-7-20)29(22-12-15-24(36-2)16-13-22)37-26-17-14-23(30(32)33)18-25(26)31(34)35/h3-18H,1-2H3/b28-27+
InChIKeyCZYAAHYYAVZRCI-BYYHNAKLSA-N
XLogP7.11
TPSA111.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
CID 4779222
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863289
N-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
CID 126124279
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N,N'-bis(4-methoxyphenyl)-N-(2,4,6-trinitrophenyl)methanimidamide
CID 4779477
N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
1-hydroxy-2-(4-methoxyphenyl)-N-(4-methylphenyl)-4,6-dinitroindazol-3-imine;methanol
CID 21179214

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide?
The IUPAC name of N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide (CID 4653810) is N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide.
What is the SMILES notation for N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide?
The canonical SMILES for N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide is COc1ccc(N(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/C(=N/c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide?
The InChIKey is CZYAAHYYAVZRCI-BYYHNAKLSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-19-8-10-21(11-9-19)28-27(20-6-4-3-5-7-20)29(22-12-15-24(36-2)16-13-22)37-26-17-14-23(30(32)33)18-25(26)31(34)35/h3-18H,1-2H3/b28-27+.
What are the key properties of N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide?
N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide has a molecular weight of 514.56 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dinitrophenyl)sulfanyl-N-(4-methoxyphenyl)-N'-(4-methylphenyl)benzenecarboximidamide is sourced from PubChem (CID 4653810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).