5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione

C7H13N3OS2 — CID 81061353

IUPAC5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOCCN(C)c1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3OS2/c1-3-11-5-4-10(2)6-8-9-7(12)13-6/h3-5H2,1-2H3,(H,9,12)
InChIKeyQRFSTGSOACDQRL-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.67
Rot. Bonds5

About 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione

5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 81061353) has the molecular formula C7H13N3OS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID81061353
Molecular FormulaC7H13N3OS2
Molecular Weight219.33 g/mol
Exact Mass219.05
IUPAC Name5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOCCN(C)c1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3OS2/c1-3-11-5-4-10(2)6-8-9-7(12)13-6/h3-5H2,1-2H3,(H,9,12)
InChIKeyQRFSTGSOACDQRL-UHFFFAOYSA-N
XLogP1.67
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 81061353) is 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione is CCOCCN(C)c1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QRFSTGSOACDQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS2/c1-3-11-5-4-10(2)6-8-9-7(12)13-6/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 219.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxyethyl(methyl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 81061353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).