(2,6-dinitrophenyl) N,N-diethylcarbamodithioate

C11H13N3O4S2 — CID 56693017

IUPAC(2,6-dinitrophenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S2/c1-3-12(4-2)11(19)20-10-8(13(15)16)6-5-7-9(10)14(17)18/h5-7H,3-4H2,1-2H3
InChIKeyJJXSARHZSWQXPA-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.22
Rot. Bonds5

About (2,6-dinitrophenyl) N,N-diethylcarbamodithioate

(2,6-dinitrophenyl) N,N-diethylcarbamodithioate (PubChem CID 56693017) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2,6-dinitrophenyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2,6-dinitrophenyl) N,N-diethylcarbamodithioate
PubChem CID56693017
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name(2,6-dinitrophenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S2/c1-3-12(4-2)11(19)20-10-8(13(15)16)6-5-7-9(10)14(17)18/h5-7H,3-4H2,1-2H3
InChIKeyJJXSARHZSWQXPA-UHFFFAOYSA-N
XLogP3.22
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dinitrophenyl)sulfanyl-1,3-dinitrobenzene
CID 154253761
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
2-ethyl-3-nitrophenol
CID 59302303
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
2-ethyl-3-nitrobenzoate
CID 21114937
N-(2-aminoethyl)-N-ethyl-2-(2-nitrophenyl)acetamide
CID 82354411
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627
O-(4-methyl-3-nitrophenyl) N,N-diethylcarbamothioate
CID 2725276
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
CID 134280825
N-ethyl-2-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 103799970
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119

Frequently Asked Questions

What is the IUPAC name of (2,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2,6-dinitrophenyl) N,N-diethylcarbamodithioate (CID 56693017) is (2,6-dinitrophenyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2,6-dinitrophenyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of (2,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The InChIKey is JJXSARHZSWQXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-3-12(4-2)11(19)20-10-8(13(15)16)6-5-7-9(10)14(17)18/h5-7H,3-4H2,1-2H3.
What are the key properties of (2,6-dinitrophenyl) N,N-diethylcarbamodithioate?
(2,6-dinitrophenyl) N,N-diethylcarbamodithioate has a molecular weight of 315.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dinitrophenyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 56693017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).