(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate

C16H28N2S4 — CID 44550622

IUPAC(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate
SMILESCC1CCCC(C)N1C(=S)SSC(=S)N1C(C)CCCC1C
InChIInChI=1S/C16H28N2S4/c1-11-7-5-8-12(2)17(11)15(19)21-22-16(20)18-13(3)9-6-10-14(18)4/h11-14H,5-10H2,1-4H3
InChIKeyXRORLWPRKFETCJ-UHFFFAOYSA-N
MW376.68 g/mol
LogP5.46
Rot. Bonds

About (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate

(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate (PubChem CID 44550622) has the molecular formula C16H28N2S4 and a molecular weight of 376.68 g/mol. Its IUPAC name is (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate
PubChem CID44550622
Molecular FormulaC16H28N2S4
Molecular Weight376.68 g/mol
Exact Mass376.11
IUPAC Name(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate
SMILESCC1CCCC(C)N1C(=S)SSC(=S)N1C(C)CCCC1C
InChIInChI=1S/C16H28N2S4/c1-11-7-5-8-12(2)17(11)15(19)21-22-16(20)18-13(3)9-6-10-14(18)4/h11-14H,5-10H2,1-4H3
InChIKeyXRORLWPRKFETCJ-UHFFFAOYSA-N
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate?
The IUPAC name of (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate (CID 44550622) is (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate.
What is the SMILES notation for (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate?
The canonical SMILES for (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate is CC1CCCC(C)N1C(=S)SSC(=S)N1C(C)CCCC1C.
What is the InChIKey of (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate?
The InChIKey is XRORLWPRKFETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S4/c1-11-7-5-8-12(2)17(11)15(19)21-22-16(20)18-13(3)9-6-10-14(18)4/h11-14H,5-10H2,1-4H3.
What are the key properties of (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate?
(2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate has a molecular weight of 376.68 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpiperidine-1-carbothioyl)sulfanyl 2,6-dimethylpiperidine-1-carbodithioate is sourced from PubChem (CID 44550622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).