N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium

C13H20ClFN2S2 — CID 2781322

IUPACN-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.Fc1ccc(NC(=S)[S-])cc1Cl
InChIInChI=1S/C7H5ClFNS2.C6H15N/c8-5-3-4(10-7(11)12)1-2-6(5)9;1-4-7(5-2)6-3/h1-3H,(H2,10,11,12);4-6H2,1-3H3
InChIKeyMCAKMCIGSAYEEH-UHFFFAOYSA-N
MW322.90 g/mol
LogP2.65
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium

N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium (PubChem CID 2781322) has the molecular formula C13H20ClFN2S2 and a molecular weight of 322.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium
PubChem CID2781322
Molecular FormulaC13H20ClFN2S2
Molecular Weight322.90 g/mol
Exact Mass322.07
IUPAC NameN-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.Fc1ccc(NC(=S)[S-])cc1Cl
InChIInChI=1S/C7H5ClFNS2.C6H15N/c8-5-3-4(10-7(11)12)1-2-6(5)9;1-4-7(5-2)6-3/h1-3H,(H2,10,11,12);4-6H2,1-3H3
InChIKeyMCAKMCIGSAYEEH-UHFFFAOYSA-N
XLogP2.65
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium?
The IUPAC name of N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium (CID 2781322) is N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium is CC[NH+](CC)CC.Fc1ccc(NC(=S)[S-])cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium?
The InChIKey is MCAKMCIGSAYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNS2.C6H15N/c8-5-3-4(10-7(11)12)1-2-6(5)9;1-4-7(5-2)6-3/h1-3H,(H2,10,11,12);4-6H2,1-3H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium?
N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium has a molecular weight of 322.90 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)carbamodithioate;triethylazanium is sourced from PubChem (CID 2781322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).