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

C8H13N3OS2 — CID 82749196

IUPAC5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1OCCC1N(C)c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-5-6(3-4-12-5)11(2)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)
InChIKeyCLPDPAORDFRUDG-UHFFFAOYSA-N
MW231.35 g/mol
LogP1.81
Rot. Bonds2

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

5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82749196) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID82749196
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1OCCC1N(C)c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-5-6(3-4-12-5)11(2)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13)
InChIKeyCLPDPAORDFRUDG-UHFFFAOYSA-N
XLogP1.81
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 51.81
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-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 82749196) is 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is CC1OCCC1N(C)c1n[nH]c(=S)s1.
What is the InChIKey of 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is CLPDPAORDFRUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-5-6(3-4-12-5)11(2)7-9-10-8(13)14-7/h5-6H,3-4H2,1-2H3,(H,10,13).
What are the key properties of 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).