5,5-diethyl-1,3-diazinane-2,4,6-trithione

C8H12N2S3 — CID 30106148

IUPAC5,5-diethyl-1,3-diazinane-2,4,6-trithione
SMILESCCC1(CC)C(=S)NC(=S)NC1=S
InChIInChI=1S/C8H12N2S3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyXSVFFAKRLDPDFQ-UHFFFAOYSA-N
MW232.40 g/mol
LogP1.93
Rot. Bonds2

About 5,5-diethyl-1,3-diazinane-2,4,6-trithione

5,5-diethyl-1,3-diazinane-2,4,6-trithione (PubChem CID 30106148) has the molecular formula C8H12N2S3 and a molecular weight of 232.40 g/mol. Its IUPAC name is 5,5-diethyl-1,3-diazinane-2,4,6-trithione.

Molecular Properties

Compound Name5,5-diethyl-1,3-diazinane-2,4,6-trithione
PubChem CID30106148
Molecular FormulaC8H12N2S3
Molecular Weight232.40 g/mol
Exact Mass232.02
IUPAC Name5,5-diethyl-1,3-diazinane-2,4,6-trithione
SMILESCCC1(CC)C(=S)NC(=S)NC1=S
InChIInChI=1S/C8H12N2S3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyXSVFFAKRLDPDFQ-UHFFFAOYSA-N
XLogP1.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1,3-diazinane-2,4,6-trithione?
The IUPAC name of 5,5-diethyl-1,3-diazinane-2,4,6-trithione (CID 30106148) is 5,5-diethyl-1,3-diazinane-2,4,6-trithione.
What is the SMILES notation for 5,5-diethyl-1,3-diazinane-2,4,6-trithione?
The canonical SMILES for 5,5-diethyl-1,3-diazinane-2,4,6-trithione is CCC1(CC)C(=S)NC(=S)NC1=S.
What is the InChIKey of 5,5-diethyl-1,3-diazinane-2,4,6-trithione?
The InChIKey is XSVFFAKRLDPDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 5,5-diethyl-1,3-diazinane-2,4,6-trithione?
5,5-diethyl-1,3-diazinane-2,4,6-trithione has a molecular weight of 232.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1,3-diazinane-2,4,6-trithione is sourced from PubChem (CID 30106148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).