triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate

C12H19F3N2S3 — CID 88615758

IUPACtriethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate
SMILESCC[NH+](CC)CC.FC(F)(F)c1csc(NC(=S)[S-])c1
InChIInChI=1S/C6H4F3NS3.C6H15N/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3/h1-2H,(H2,10,11,12);4-6H2,1-3H3
InChIKeyWLUDQLKJHFXRJM-UHFFFAOYSA-N
MW344.49 g/mol
LogP2.94
Rot. Bonds4

About triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate

triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate (PubChem CID 88615758) has the molecular formula C12H19F3N2S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate.

Molecular Properties

Compound Nametriethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate
PubChem CID88615758
Molecular FormulaC12H19F3N2S3
Molecular Weight344.49 g/mol
Exact Mass344.07
IUPAC Nametriethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate
SMILESCC[NH+](CC)CC.FC(F)(F)c1csc(NC(=S)[S-])c1
InChIInChI=1S/C6H4F3NS3.C6H15N/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3/h1-2H,(H2,10,11,12);4-6H2,1-3H3
InChIKeyWLUDQLKJHFXRJM-UHFFFAOYSA-N
XLogP2.94
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate?
The IUPAC name of triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate (CID 88615758) is triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate.
What is the SMILES notation for triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate?
The canonical SMILES for triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate is CC[NH+](CC)CC.FC(F)(F)c1csc(NC(=S)[S-])c1.
What is the InChIKey of triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate?
The InChIKey is WLUDQLKJHFXRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NS3.C6H15N/c7-6(8,9)3-1-4(13-2-3)10-5(11)12;1-4-7(5-2)6-3/h1-2H,(H2,10,11,12);4-6H2,1-3H3.
What are the key properties of triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate?
triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate has a molecular weight of 344.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate is sourced from PubChem (CID 88615758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).