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

C8H13N3OS2 — CID 130986014

IUPAC5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1(CNc2n[nH]c(=S)s2)CCOC1
InChIInChI=1S/C8H13N3OS2/c1-8(2-3-12-5-8)4-9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyYUAFWZPFFCWFEO-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.04
Rot. Bonds3

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

5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130986014) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID130986014
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC1(CNc2n[nH]c(=S)s2)CCOC1
InChIInChI=1S/C8H13N3OS2/c1-8(2-3-12-5-8)4-9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyYUAFWZPFFCWFEO-UHFFFAOYSA-N
XLogP2.04
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 52.04
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-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione (CID 130986014) is 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione is CC1(CNc2n[nH]c(=S)s2)CCOC1.
What is the InChIKey of 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YUAFWZPFFCWFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-8(2-3-12-5-8)4-9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13).
What are the key properties of 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyloxolan-3-yl)methylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130986014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).