diethylazanium carbamodithioate

C5H14N2S2 — CID 87185494

IUPACdiethylazanium carbamodithioate
SMILESCC[NH2+]CC.NC(=S)[S-]
InChIInChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyKPIYUKCCKMSHFD-UHFFFAOYSA-N
MW166.32 g/mol
LogP-0.63
Rot. Bonds2

About diethylazanium carbamodithioate

diethylazanium carbamodithioate (PubChem CID 87185494) has the molecular formula C5H14N2S2 and a molecular weight of 166.32 g/mol. Its IUPAC name is diethylazanium carbamodithioate.

Molecular Properties

Compound Namediethylazanium carbamodithioate
PubChem CID87185494
Molecular FormulaC5H14N2S2
Molecular Weight166.32 g/mol
Exact Mass166.06
IUPAC Namediethylazanium carbamodithioate
SMILESCC[NH2+]CC.NC(=S)[S-]
InChIInChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4)
InChIKeyKPIYUKCCKMSHFD-UHFFFAOYSA-N
XLogP-0.63
TPSA42.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.32
LogP ≤ 5-0.63
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'}

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Frequently Asked Questions

What is the IUPAC name of diethylazanium carbamodithioate?
The IUPAC name of diethylazanium carbamodithioate (CID 87185494) is diethylazanium carbamodithioate.
What is the SMILES notation for diethylazanium carbamodithioate?
The canonical SMILES for diethylazanium carbamodithioate is CC[NH2+]CC.NC(=S)[S-].
What is the InChIKey of diethylazanium carbamodithioate?
The InChIKey is KPIYUKCCKMSHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.CH3NS2/c1-3-5-4-2;2-1(3)4/h5H,3-4H2,1-2H3;(H3,2,3,4).
What are the key properties of diethylazanium carbamodithioate?
diethylazanium carbamodithioate has a molecular weight of 166.32 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium carbamodithioate is sourced from PubChem (CID 87185494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).