N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine

C13H16N2O2S2 — CID 46877453

IUPACN,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine
SMILESCCN(CC)C1SC=C(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C13H16N2O2S2/c1-3-14(4-2)13-18-9-12(19-13)10-5-7-11(8-6-10)15(16)17/h5-9,13H,3-4H2,1-2H3
InChIKeyLUYVNJCOXHAMAL-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.00
Rot. Bonds5

About N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine

N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine (PubChem CID 46877453) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine
PubChem CID46877453
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC NameN,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine
SMILESCCN(CC)C1SC=C(c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C13H16N2O2S2/c1-3-14(4-2)13-18-9-12(19-13)10-5-7-11(8-6-10)15(16)17/h5-9,13H,3-4H2,1-2H3
InChIKeyLUYVNJCOXHAMAL-UHFFFAOYSA-N
XLogP4.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
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

Phenylpropylamine derivative 3
CID 46212857
p-Nitrobenzyl thiocyanate
CID 83306
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
(4-Nitrophenyl)-pyrrolidin-1-ylmethanethione
CID 831466
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
2-(4-Nitrophenyl)-1,3-dithiolane
CID 38770
(2S)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 44456366
4-[3-(2-Nitrophenyl)-2-propen-1-yl]thiomorpholine
CID 783356
4-(4-Nitrobenzyl)thiomorpholine
CID 762900
2-(3-Nitrophenyl)-1,3-dithiolane
CID 31709

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine?
The IUPAC name of N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine (CID 46877453) is N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine.
What is the SMILES notation for N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine?
The canonical SMILES for N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine is CCN(CC)C1SC=C(c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine?
The InChIKey is LUYVNJCOXHAMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-14(4-2)13-18-9-12(19-13)10-5-7-11(8-6-10)15(16)17/h5-9,13H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine?
N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine has a molecular weight of 296.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-nitrophenyl)-1,3-dithiol-2-amine is sourced from PubChem (CID 46877453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).