(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate

C11H12N4O2S2 — CID 11957832

IUPAC(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N4O2S2/c1-3-14(4-2)11(18)19-10-8(6-12)5-9(7-13-10)15(16)17/h5,7H,3-4H2,1-2H3
InChIKeyRZHDSGXKUKYPTK-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.58
Rot. Bonds4

About (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate

(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate (PubChem CID 11957832) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate
PubChem CID11957832
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H12N4O2S2/c1-3-14(4-2)11(18)19-10-8(6-12)5-9(7-13-10)15(16)17/h5,7H,3-4H2,1-2H3
InChIKeyRZHDSGXKUKYPTK-UHFFFAOYSA-N
XLogP2.58
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate (CID 11957832) is (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate?
The InChIKey is RZHDSGXKUKYPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-3-14(4-2)11(18)19-10-8(6-12)5-9(7-13-10)15(16)17/h5,7H,3-4H2,1-2H3.
What are the key properties of (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate?
(3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate has a molecular weight of 296.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-5-nitro-2-pyridinyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 11957832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).