4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane

C7H11N3S2 — CID 130667830

IUPAC4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane
SMILESc1nsc(N2CCCSCC2)n1
InChIInChI=1S/C7H11N3S2/c1-2-10(3-5-11-4-1)7-8-6-9-12-7/h6H,1-5H2
InChIKeyXWQBONAVJJBNOR-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.48
Rot. Bonds1

About 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane

4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane (PubChem CID 130667830) has the molecular formula C7H11N3S2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane
PubChem CID130667830
Molecular FormulaC7H11N3S2
Molecular Weight201.32 g/mol
Exact Mass201.04
IUPAC Name4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane
SMILESc1nsc(N2CCCSCC2)n1
InChIInChI=1S/C7H11N3S2/c1-2-10(3-5-11-4-1)7-8-6-9-12-7/h6H,1-5H2
InChIKeyXWQBONAVJJBNOR-UHFFFAOYSA-N
XLogP1.48
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane?
The IUPAC name of 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane (CID 130667830) is 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane?
The canonical SMILES for 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane is c1nsc(N2CCCSCC2)n1.
What is the InChIKey of 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane?
The InChIKey is XWQBONAVJJBNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S2/c1-2-10(3-5-11-4-1)7-8-6-9-12-7/h6H,1-5H2.
What are the key properties of 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane?
4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane has a molecular weight of 201.32 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-thiadiazol-5-yl)-1,4-thiazepane is sourced from PubChem (CID 130667830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).