4-methyl-1,3,6-thiadiazepane-2,7-dithione

C5H8N2S3 — CID 71356857

IUPAC4-methyl-1,3,6-thiadiazepane-2,7-dithione
SMILESCC1CNC(=S)SC(=S)N1
InChIInChI=1S/C5H8N2S3/c1-3-2-6-4(8)10-5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9)
InChIKeyQRPUVVYVKYCSEY-UHFFFAOYSA-N
MW192.33 g/mol
LogP0.87
Rot. Bonds

About 4-methyl-1,3,6-thiadiazepane-2,7-dithione

4-methyl-1,3,6-thiadiazepane-2,7-dithione (PubChem CID 71356857) has the molecular formula C5H8N2S3 and a molecular weight of 192.33 g/mol. Its IUPAC name is 4-methyl-1,3,6-thiadiazepane-2,7-dithione.

Molecular Properties

Compound Name4-methyl-1,3,6-thiadiazepane-2,7-dithione
PubChem CID71356857
Molecular FormulaC5H8N2S3
Molecular Weight192.33 g/mol
Exact Mass191.98
IUPAC Name4-methyl-1,3,6-thiadiazepane-2,7-dithione
SMILESCC1CNC(=S)SC(=S)N1
InChIInChI=1S/C5H8N2S3/c1-3-2-6-4(8)10-5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9)
InChIKeyQRPUVVYVKYCSEY-UHFFFAOYSA-N
XLogP0.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 50.87
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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,6-thiadiazepane-2,7-dithione?
The IUPAC name of 4-methyl-1,3,6-thiadiazepane-2,7-dithione (CID 71356857) is 4-methyl-1,3,6-thiadiazepane-2,7-dithione.
What is the SMILES notation for 4-methyl-1,3,6-thiadiazepane-2,7-dithione?
The canonical SMILES for 4-methyl-1,3,6-thiadiazepane-2,7-dithione is CC1CNC(=S)SC(=S)N1.
What is the InChIKey of 4-methyl-1,3,6-thiadiazepane-2,7-dithione?
The InChIKey is QRPUVVYVKYCSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S3/c1-3-2-6-4(8)10-5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9).
What are the key properties of 4-methyl-1,3,6-thiadiazepane-2,7-dithione?
4-methyl-1,3,6-thiadiazepane-2,7-dithione has a molecular weight of 192.33 g/mol, XLogP of 0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,6-thiadiazepane-2,7-dithione is sourced from PubChem (CID 71356857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).