(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate

C12H12N4O4S2 — CID 6480952

IUPAC(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S2/c1-3-14(4-2)12(21)22-11-8(7-13)5-9(15(17)18)6-10(11)16(19)20/h5-6H,3-4H2,1-2H3
InChIKeyQURGTCQTVPMGCD-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.09
Rot. Bonds5

About (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate

(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate (PubChem CID 6480952) has the molecular formula C12H12N4O4S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate
PubChem CID6480952
Molecular FormulaC12H12N4O4S2
Molecular Weight340.39 g/mol
Exact Mass340.03
IUPAC Name(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4S2/c1-3-14(4-2)12(21)22-11-8(7-13)5-9(15(17)18)6-10(11)16(19)20/h5-6H,3-4H2,1-2H3
InChIKeyQURGTCQTVPMGCD-UHFFFAOYSA-N
XLogP3.09
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate (CID 6480952) is (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate?
The InChIKey is QURGTCQTVPMGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S2/c1-3-14(4-2)12(21)22-11-8(7-13)5-9(15(17)18)6-10(11)16(19)20/h5-6H,3-4H2,1-2H3.
What are the key properties of (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate?
(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate has a molecular weight of 340.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 6480952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).