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

C7H11N3OS2 — CID 82749299

IUPAC5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(c1n[nH]c(=S)s1)C1CCOC1
InChIInChI=1S/C7H11N3OS2/c1-10(5-2-3-11-4-5)6-8-9-7(12)13-6/h5H,2-4H2,1H3,(H,9,12)
InChIKeyORPJPZQITSMJRI-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.43
Rot. Bonds2

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

5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82749299) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID82749299
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC Name5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCN(c1n[nH]c(=S)s1)C1CCOC1
InChIInChI=1S/C7H11N3OS2/c1-10(5-2-3-11-4-5)6-8-9-7(12)13-6/h5H,2-4H2,1H3,(H,9,12)
InChIKeyORPJPZQITSMJRI-UHFFFAOYSA-N
XLogP1.43
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.43
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-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 82749299) is 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is CN(c1n[nH]c(=S)s1)C1CCOC1.
What is the InChIKey of 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ORPJPZQITSMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-10(5-2-3-11-4-5)6-8-9-7(12)13-6/h5H,2-4H2,1H3,(H,9,12).
What are the key properties of 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 217.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(oxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82749299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).