5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C6H11N3S3 — CID 820353

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10)
InChIKeyFBPSQQAGVARBNR-UHFFFAOYSA-N
MW221.38 g/mol
LogP1.85
Rot. Bonds4

About 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 820353) has the molecular formula C6H11N3S3 and a molecular weight of 221.38 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID820353
Molecular FormulaC6H11N3S3
Molecular Weight221.38 g/mol
Exact Mass221.01
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(C)CCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10)
InChIKeyFBPSQQAGVARBNR-UHFFFAOYSA-N
XLogP1.85
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 820353) is 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CN(C)CCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is FBPSQQAGVARBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3S3/c1-9(2)3-4-11-6-8-7-5(10)12-6/h3-4H2,1-2H3,(H,7,10).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 221.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 820353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).