[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate

C12H11F3N4O4S — CID 12895381

IUPAC[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N4O4S/c1-3-17(4-2)9-8(18(20)21)5-7(12(13,14)15)11(24-6-16)10(9)19(22)23/h5H,3-4H2,1-2H3
InChIKeyNZHWNKYIEXOVQY-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.94
Rot. Bonds6

About [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate

[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate (PubChem CID 12895381) has the molecular formula C12H11F3N4O4S and a molecular weight of 364.31 g/mol. Its IUPAC name is [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate
PubChem CID12895381
Molecular FormulaC12H11F3N4O4S
Molecular Weight364.31 g/mol
Exact Mass364.05
IUPAC Name[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate
SMILESCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N4O4S/c1-3-17(4-2)9-8(18(20)21)5-7(12(13,14)15)11(24-6-16)10(9)19(22)23/h5H,3-4H2,1-2H3
InChIKeyNZHWNKYIEXOVQY-UHFFFAOYSA-N
XLogP3.94
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[methyl(propyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]sulfanylacetonitrile
CID 21414596
[3-[ethyl(prop-2-enyl)amino]-2,4-dinitro-6-(trifluoromethyl)phenyl]cyanamide
CID 88844883
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
3-N-ethyl-2,4-dinitro-3-N-(oxolan-2-ylmethyl)-6-(trifluoromethyl)benzene-1,3-diamine
CID 159384902
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
CID 163671700
CID 163671700
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
(4-bromo-2-fluoro-6-nitrophenyl) thiocyanate
CID 126673858
2,6-dinitro-N,N-bis(prop-2-ynyl)-4-(trifluoromethyl)aniline
CID 160794916
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N,N-diethyl-4-[(4-nitrophenyl)diazenyl]-2-(trifluoromethyl)aniline
CID 101079120
3-azido-N,N-dimethyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 12895354

Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate?
The IUPAC name of [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate (CID 12895381) is [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate.
What is the SMILES notation for [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate?
The canonical SMILES for [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate is CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(SC#N)c1[N+](=O)[O-].
What is the InChIKey of [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate?
The InChIKey is NZHWNKYIEXOVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O4S/c1-3-17(4-2)9-8(18(20)21)5-7(12(13,14)15)11(24-6-16)10(9)19(22)23/h5H,3-4H2,1-2H3.
What are the key properties of [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate?
[3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate has a molecular weight of 364.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl] thiocyanate is sourced from PubChem (CID 12895381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).