N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid

C12H19F3N2S3 — CID 171928003

IUPACN,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
SMILESCCN(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
LogP4.74
Rot. Bonds4

About N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid

N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid (PubChem CID 171928003) has the molecular formula C12H19F3N2S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
PubChem CID171928003
Molecular FormulaC12H19F3N2S3
Molecular Weight344.49 g/mol
Exact Mass344.07
IUPAC NameN,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid
SMILESCCN(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
XLogP4.74
TPSA15.27 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 ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylethanamine;thiophen-2-ylcarbamodithioic acid
CID 118705654
N-methyl-4-(trifluoromethyl)thiophen-2-amine
CID 70485999
N-thiophen-2-ylcarbamodithioate;triethylazanium
CID 71718844
carbamothioic S-acid;N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamothioic S-acid
CID 88615756
triethylazanium;N-[4-(trifluoromethyl)thiophen-2-yl]carbamodithioate
CID 88615758
1-[3-(Trifluoromethyl)thiophen-2-yl]piperazine
CID 159445337
N-propyl-3-(trifluoromethyl)thiophen-2-amine
CID 173055782
[4-(Trifluoromethyl)thiophen-2-yl]carbamodithioic acid
CID 88615759
N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257628
3-methyl-N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257713
N,3-dimethyl-N-(2,2,2-trifluoroethyl)thiophen-2-amine
CID 115257847
4-methyl-N-propan-2-ylthiophen-2-amine
CID 20824098

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
The IUPAC name of N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid (CID 171928003) is N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid.
What is the SMILES notation for N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
The canonical SMILES for N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid is CCN(CC)CC.FC(F)(F)c1csc(NC(=S)S)c1.
What is the InChIKey of N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
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 N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid?
N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid has a molecular weight of 344.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;[4-(trifluoromethyl)thiophen-2-yl]carbamodithioic acid is sourced from PubChem (CID 171928003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).