5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione

C6H11N3S3 — CID 63957768

IUPAC5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCSCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-11-4-2-3-7-5-8-9-6(10)12-5/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyXESGCYGEKCMAOE-UHFFFAOYSA-N
MW221.38 g/mol
LogP2.37
Rot. Bonds5

About 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione

5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 63957768) has the molecular formula C6H11N3S3 and a molecular weight of 221.38 g/mol. Its IUPAC name is 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID63957768
Molecular FormulaC6H11N3S3
Molecular Weight221.38 g/mol
Exact Mass221.01
IUPAC Name5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCSCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-11-4-2-3-7-5-8-9-6(10)12-5/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyXESGCYGEKCMAOE-UHFFFAOYSA-N
XLogP2.37
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione (CID 63957768) is 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione is CSCCCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XESGCYGEKCMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S3/c1-11-4-2-3-7-5-8-9-6(10)12-5/h2-4H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 221.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfanylpropylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 63957768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).