5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione

C8H13N3OS2 — CID 130637999

IUPAC5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOCC1(Nc2n[nH]c(=S)s2)CCC1
InChIInChI=1S/C8H13N3OS2/c1-12-5-8(3-2-4-8)9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyAIFACIPRJNAWDR-UHFFFAOYSA-N
MW231.35 g/mol
LogP2.18
Rot. Bonds4

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

5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130637999) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID130637999
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOCC1(Nc2n[nH]c(=S)s2)CCC1
InChIInChI=1S/C8H13N3OS2/c1-12-5-8(3-2-4-8)9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13)
InChIKeyAIFACIPRJNAWDR-UHFFFAOYSA-N
XLogP2.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 52.18
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-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione (CID 130637999) is 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione is COCC1(Nc2n[nH]c(=S)s2)CCC1.
What is the InChIKey of 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is AIFACIPRJNAWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-12-5-8(3-2-4-8)9-6-10-11-7(13)14-6/h2-5H2,1H3,(H,9,10)(H,11,13).
What are the key properties of 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione?
5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(methoxymethyl)cyclobutyl]amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130637999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).