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

C10H8N4O4S2 — CID 6480958

IUPAC(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S2/c1-12(2)10(19)20-9-6(5-11)3-7(13(15)16)4-8(9)14(17)18/h3-4H,1-2H3
InChIKeyFPDJNRIFSAIVCO-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.31
Rot. Bonds3

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

(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate (PubChem CID 6480958) has the molecular formula C10H8N4O4S2 and a molecular weight of 312.33 g/mol. Its IUPAC name is (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate
PubChem CID6480958
Molecular FormulaC10H8N4O4S2
Molecular Weight312.33 g/mol
Exact Mass312.00
IUPAC Name(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N4O4S2/c1-12(2)10(19)20-9-6(5-11)3-7(13(15)16)4-8(9)14(17)18/h3-4H,1-2H3
InChIKeyFPDJNRIFSAIVCO-UHFFFAOYSA-N
XLogP2.31
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.31
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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Related Compounds

(2,4-dinitrophenyl) N-benzyl-N-methylcarbamodithioate
CID 60166351
(2-cyano-4,6-dinitro-phenyl) N,N-diethylcarbamodithioate
CID 6480952
2,6-Bisnitro-4-(trifluoromethyl)phenyl diethyldithiocarbamate
CID 8178057
[2,4-dinitro-6-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 12361119
S-(2-butan-2-yl-4,6-dinitrophenyl) N,N-dimethylcarbamothioate
CID 305719
2,4,6-Trinitrophenyl dimethylcarbamodithioate
CID 12361105
2-Tert-butylsulfanyl-3-nitrobenzonitrile
CID 19046823
1-Methyl-2-(2-methyl-4,6-dinitrophenyl)sulfanyl-3,5-dinitrobenzene
CID 140468247
3,5-Dinitro-2-sulfanylbenzonitrile
CID 144739997
(2-Cyano-4,6-dinitrophenyl) thiohypochlorite
CID 169084894
4-[(Dimethylamino)thioxomethylthio]-3-nitrobenzenecarbonitrile
CID 4228981
(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111104

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate (CID 6480958) is (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate is CN(C)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-dimethylcarbamodithioate?
The InChIKey is FPDJNRIFSAIVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S2/c1-12(2)10(19)20-9-6(5-11)3-7(13(15)16)4-8(9)14(17)18/h3-4H,1-2H3.
What are the key properties of (2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate?
(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate has a molecular weight of 312.33 g/mol, XLogP of 2.31, 3 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-dimethylcarbamodithioate is sourced from PubChem (CID 6480958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).