5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione

C8H13N3OS2 — CID 130804603

IUPAC5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC1COCCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-6-5-12-4-2-3-11(6)7-9-10-8(13)14-7/h6H,2-5H2,1H3,(H,10,13)
InChIKeyMIKVNBGDKKYGAR-UHFFFAOYSA-N
MW231.35 g/mol
LogP1.82
Rot. Bonds1

About 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione

5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 130804603) has the molecular formula C8H13N3OS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID130804603
Molecular FormulaC8H13N3OS2
Molecular Weight231.35 g/mol
Exact Mass231.05
IUPAC Name5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC1COCCCN1c1n[nH]c(=S)s1
InChIInChI=1S/C8H13N3OS2/c1-6-5-12-4-2-3-11(6)7-9-10-8(13)14-7/h6H,2-5H2,1H3,(H,10,13)
InChIKeyMIKVNBGDKKYGAR-UHFFFAOYSA-N
XLogP1.82
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 51.82
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-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione (CID 130804603) is 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione is CC1COCCCN1c1n[nH]c(=S)s1.
What is the InChIKey of 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MIKVNBGDKKYGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS2/c1-6-5-12-4-2-3-11(6)7-9-10-8(13)14-7/h6H,2-5H2,1H3,(H,10,13).
What are the key properties of 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione?
5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 231.35 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,4-oxazepan-4-yl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 130804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).