1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine

C14H15N3O2S — CID 80768489

IUPAC1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cccc(SC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c1-15-11-6-12(8-13(7-11)17(18)19)16-10-4-3-5-14(9-10)20-2/h3-9,15-16H,1-2H3
InChIKeyXCDCLMNGCWQOKH-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.10
Rot. Bonds5

About 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80768489) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
PubChem CID80768489
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2cccc(SC)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c1-15-11-6-12(8-13(7-11)17(18)19)16-10-4-3-5-14(9-10)20-2/h3-9,15-16H,1-2H3
InChIKeyXCDCLMNGCWQOKH-UHFFFAOYSA-N
XLogP4.10
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[3-(methylamino)-5-nitroanilino]benzonitrile
CID 80761439
3-N-[3-(methoxymethyl)phenyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80783644
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
CID 80930417
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine (CID 80768489) is 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2cccc(SC)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is XCDCLMNGCWQOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-15-11-6-12(8-13(7-11)17(18)19)16-10-4-3-5-14(9-10)20-2/h3-9,15-16H,1-2H3.
What are the key properties of 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 289.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80768489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).