(4-ethylpiperidin-1-yl)carbamodithioic acid

C8H16N2S2 — CID 87358396

IUPAC(4-ethylpiperidin-1-yl)carbamodithioic acid
SMILESCCC1CCN(NC(=S)S)CC1
InChIInChI=1S/C8H16N2S2/c1-2-7-3-5-10(6-4-7)9-8(11)12/h7H,2-6H2,1H3,(H2,9,11,12)
InChIKeyLKKAFOWNLQDWRH-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.83
Rot. Bonds2

About (4-ethylpiperidin-1-yl)carbamodithioic acid

(4-ethylpiperidin-1-yl)carbamodithioic acid (PubChem CID 87358396) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (4-ethylpiperidin-1-yl)carbamodithioic acid.

Molecular Properties

Compound Name(4-ethylpiperidin-1-yl)carbamodithioic acid
PubChem CID87358396
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name(4-ethylpiperidin-1-yl)carbamodithioic acid
SMILESCCC1CCN(NC(=S)S)CC1
InChIInChI=1S/C8H16N2S2/c1-2-7-3-5-10(6-4-7)9-8(11)12/h7H,2-6H2,1H3,(H2,9,11,12)
InChIKeyLKKAFOWNLQDWRH-UHFFFAOYSA-N
XLogP1.83
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperidin-1-yl)carbamodithioic acid?
The IUPAC name of (4-ethylpiperidin-1-yl)carbamodithioic acid (CID 87358396) is (4-ethylpiperidin-1-yl)carbamodithioic acid.
What is the SMILES notation for (4-ethylpiperidin-1-yl)carbamodithioic acid?
The canonical SMILES for (4-ethylpiperidin-1-yl)carbamodithioic acid is CCC1CCN(NC(=S)S)CC1.
What is the InChIKey of (4-ethylpiperidin-1-yl)carbamodithioic acid?
The InChIKey is LKKAFOWNLQDWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c1-2-7-3-5-10(6-4-7)9-8(11)12/h7H,2-6H2,1H3,(H2,9,11,12).
What are the key properties of (4-ethylpiperidin-1-yl)carbamodithioic acid?
(4-ethylpiperidin-1-yl)carbamodithioic acid has a molecular weight of 204.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperidin-1-yl)carbamodithioic acid is sourced from PubChem (CID 87358396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).