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

C7H11N3OS2 — CID 82728086

IUPAC5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1OCCC1Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H11N3OS2/c1-4-5(2-3-11-4)8-6-9-10-7(12)13-6/h4-5H,2-3H2,1H3,(H,8,9)(H,10,12)
InChIKeyQCSCSZVCRGSWRH-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.79
Rot. Bonds2

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

5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82728086) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID82728086
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC Name5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1OCCC1Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H11N3OS2/c1-4-5(2-3-11-4)8-6-9-10-7(12)13-6/h4-5H,2-3H2,1H3,(H,8,9)(H,10,12)
InChIKeyQCSCSZVCRGSWRH-UHFFFAOYSA-N
XLogP1.79
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 82728086) is 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is CC1OCCC1Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QCSCSZVCRGSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-4-5(2-3-11-4)8-6-9-10-7(12)13-6/h4-5H,2-3H2,1H3,(H,8,9)(H,10,12).
What are the key properties of 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 217.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyloxolan-3-yl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82728086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).