5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C5H8N2S3 — CID 2060304

IUPAC5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/C5H8N2S3/c1-3(2)9-5-7-6-4(8)10-5/h3H,1-2H3,(H,6,8)
InChIKeyVFFRRLLMYABDDC-UHFFFAOYSA-N
MW192.33 g/mol
LogP2.70
Rot. Bonds2

About 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2060304) has the molecular formula C5H8N2S3 and a molecular weight of 192.33 g/mol. Its IUPAC name is 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2060304
Molecular FormulaC5H8N2S3
Molecular Weight192.33 g/mol
Exact Mass191.98
IUPAC Name5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/C5H8N2S3/c1-3(2)9-5-7-6-4(8)10-5/h3H,1-2H3,(H,6,8)
InChIKeyVFFRRLLMYABDDC-UHFFFAOYSA-N
XLogP2.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2060304) is 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CC(C)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VFFRRLLMYABDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2S3/c1-3(2)9-5-7-6-4(8)10-5/h3H,1-2H3,(H,6,8).
What are the key properties of 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 192.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2060304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).