1,4-diazepane-2,7-dithione

C5H8N2S2 — CID 143366581

IUPAC1,4-diazepane-2,7-dithione
SMILESS=C1CCNCC(=S)N1
InChIInChI=1S/C5H8N2S2/c8-4-1-2-6-3-5(9)7-4/h6H,1-3H2,(H,7,8,9)
InChIKeyGHXKARYUFGXMMO-UHFFFAOYSA-N
MW160.27 g/mol
LogP0.22
Rot. Bonds

About 1,4-diazepane-2,7-dithione

1,4-diazepane-2,7-dithione (PubChem CID 143366581) has the molecular formula C5H8N2S2 and a molecular weight of 160.27 g/mol. Its IUPAC name is 1,4-diazepane-2,7-dithione.

Molecular Properties

Compound Name1,4-diazepane-2,7-dithione
PubChem CID143366581
Molecular FormulaC5H8N2S2
Molecular Weight160.27 g/mol
Exact Mass160.01
IUPAC Name1,4-diazepane-2,7-dithione
SMILESS=C1CCNCC(=S)N1
InChIInChI=1S/C5H8N2S2/c8-4-1-2-6-3-5(9)7-4/h6H,1-3H2,(H,7,8,9)
InChIKeyGHXKARYUFGXMMO-UHFFFAOYSA-N
XLogP0.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1,4-diazepane-2-thione
CID 3004237
(3-Dimethylaminopropyl)-dithiooxamide
CID 12684689
1,4-Diazepane-1-carbodithioic acid
CID 436275
N'-propylethanedithioamide
CID 12684683
1-Methyl-1,4-diazepane-5-thione
CID 14002835
4-Methyl-1,4-diazepan-4-ium-1-carbodithioate
CID 24212224
2-Methyl-1,4-diazepane-5-thione
CID 53854451
1,4-Diazepane-2-thione
CID 59512346
1,4-Diazepane-5-thione
CID 59512448
1-[2-(Dimethylamino)ethyl]-1,4-diazepane-2-thione
CID 139401066
Potassium 1,4-diazepane-1-carbodithioate
CID 140015907
1,4-Diazepane-2-carbodithioic acid
CID 140015908

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane-2,7-dithione?
The IUPAC name of 1,4-diazepane-2,7-dithione (CID 143366581) is 1,4-diazepane-2,7-dithione.
What is the SMILES notation for 1,4-diazepane-2,7-dithione?
The canonical SMILES for 1,4-diazepane-2,7-dithione is S=C1CCNCC(=S)N1.
What is the InChIKey of 1,4-diazepane-2,7-dithione?
The InChIKey is GHXKARYUFGXMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S2/c8-4-1-2-6-3-5(9)7-4/h6H,1-3H2,(H,7,8,9).
What are the key properties of 1,4-diazepane-2,7-dithione?
1,4-diazepane-2,7-dithione has a molecular weight of 160.27 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane-2,7-dithione is sourced from PubChem (CID 143366581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).