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

C10H16N4S6 — CID 142060271

IUPAC5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Sc1n[nH]c(=S)s1.CC(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/2C5H8N2S3/c2*1-3(2)9-5-7-6-4(8)10-5/h2*3H,1-2H3,(H,6,8)
InChIKeySAZRDORKSBJIIS-UHFFFAOYSA-N
MW384.67 g/mol
LogP5.40
Rot. Bonds4

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 142060271) has the molecular formula C10H16N4S6 and a molecular weight of 384.67 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 CID142060271
Molecular FormulaC10H16N4S6
Molecular Weight384.67 g/mol
Exact Mass383.97
IUPAC Name5-propan-2-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)Sc1n[nH]c(=S)s1.CC(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/2C5H8N2S3/c2*1-3(2)9-5-7-6-4(8)10-5/h2*3H,1-2H3,(H,6,8)
InChIKeySAZRDORKSBJIIS-UHFFFAOYSA-N
XLogP5.40
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.67
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 142060271) 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.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 SAZRDORKSBJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8N2S3/c2*1-3(2)9-5-7-6-4(8)10-5/h2*3H,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 384.67 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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 142060271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).