3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline

C13H21N3O2S — CID 80890196

IUPAC3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
SMILESCCN(CC)CCSc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2S/c1-4-15(5-2)6-7-19-13-9-11(14-3)8-12(10-13)16(17)18/h8-10,14H,4-7H2,1-3H3
InChIKeyFJZIZUPRNWNPDX-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.07
Rot. Bonds8

About 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline

3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline (PubChem CID 80890196) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
PubChem CID80890196
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
SMILESCCN(CC)CCSc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2S/c1-4-15(5-2)6-7-19-13-9-11(14-3)8-12(10-13)16(17)18/h8-10,14H,4-7H2,1-3H3
InChIKeyFJZIZUPRNWNPDX-UHFFFAOYSA-N
XLogP3.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
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-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline?
The IUPAC name of 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline (CID 80890196) is 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline?
The canonical SMILES for 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline is CCN(CC)CCSc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline?
The InChIKey is FJZIZUPRNWNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-15(5-2)6-7-19-13-9-11(14-3)8-12(10-13)16(17)18/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline?
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline has a molecular weight of 283.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline is sourced from PubChem (CID 80890196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).