N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium

C10H24N2OS2 — CID 14424417

IUPACN,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium
SMILESCCN(CC)C(=S)[S-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H11NS2/c1-6(2,3)4-5-7;1-3-6(4-2)5(7)8/h7H,4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyFKXHNRQWEOPEDC-UHFFFAOYSA-M
MW252.45 g/mol
LogP0.84
Rot. Bonds4

About N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium

N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 14424417) has the molecular formula C10H24N2OS2 and a molecular weight of 252.45 g/mol. Its IUPAC name is N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound NameN,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium
PubChem CID14424417
Molecular FormulaC10H24N2OS2
Molecular Weight252.45 g/mol
Exact Mass252.13
IUPAC NameN,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium
SMILESCCN(CC)C(=S)[S-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H11NS2/c1-6(2,3)4-5-7;1-3-6(4-2)5(7)8/h7H,4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyFKXHNRQWEOPEDC-UHFFFAOYSA-M
XLogP0.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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 N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium (CID 14424417) is N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium is CCN(CC)C(=S)[S-].C[N+](C)(C)CCO.
What is the InChIKey of N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is FKXHNRQWEOPEDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C5H11NS2/c1-6(2,3)4-5-7;1-3-6(4-2)5(7)8/h7H,4-5H2,1-3H3;3-4H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium?
N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 252.45 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylcarbamodithioate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 14424417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).