5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine

C15H12N4O2S2 — CID 14490099

IUPAC5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine
SMILESC/N=c1\ss/c(=N\c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C15H12N4O2S2/c1-16-14-18(12-5-3-2-4-6-12)15(23-22-14)17-11-7-9-13(10-8-11)19(20)21/h2-10H,1H3/b16-14-,17-15-
InChIKeyBPBFEJKQERCLCM-RYOQUFEFSA-N
MW344.42 g/mol
LogP3.27
Rot. Bonds3

About 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine

5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine (PubChem CID 14490099) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine.

Molecular Properties

Compound Name5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine
PubChem CID14490099
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine
SMILESC/N=c1\ss/c(=N\c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIInChI=1S/C15H12N4O2S2/c1-16-14-18(12-5-3-2-4-6-12)15(23-22-14)17-11-7-9-13(10-8-11)19(20)21/h2-10H,1H3/b16-14-,17-15-
InChIKeyBPBFEJKQERCLCM-RYOQUFEFSA-N
XLogP3.27
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 17222
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
methyl-(4-nitrophenyl)diazene
CID 20760343
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methyl-5-[(4-nitrophenyl)diazenyl]-3-phenyl-1,3-thiazol-2-imine
CID 139228131
2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 71902601
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
1-methyl-N-(4-nitrophenyl)-4-phenyl-2,3-dihydropyridin-6-imine
CID 15311172
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6050819
benzene;iron;nitrobenzene
CID 174446919
arsane;nitrobenzene
CID 174282180

Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine?
The IUPAC name of 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine (CID 14490099) is 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine.
What is the SMILES notation for 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine?
The canonical SMILES for 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine is C/N=c1\ss/c(=N\c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.
What is the InChIKey of 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine?
The InChIKey is BPBFEJKQERCLCM-RYOQUFEFSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-16-14-18(12-5-3-2-4-6-12)15(23-22-14)17-11-7-9-13(10-8-11)19(20)21/h2-10H,1H3/b16-14-,17-15-.
What are the key properties of 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine?
5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine has a molecular weight of 344.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-3-N-(4-nitrophenyl)-4-phenyl-1,2,4-dithiazolidine-3,5-diimine is sourced from PubChem (CID 14490099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).