3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole

C8H12ClN3S — CID 25219682

IUPAC3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1N1CCCCCC1
InChIInChI=1S/C8H12ClN3S/c9-7-8(11-13-10-7)12-5-3-1-2-4-6-12/h1-6H2
InChIKeyNCWGMSUYBQOJMV-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.57
Rot. Bonds1

About 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole

3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole (PubChem CID 25219682) has the molecular formula C8H12ClN3S and a molecular weight of 217.72 g/mol. Its IUPAC name is 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole
PubChem CID25219682
Molecular FormulaC8H12ClN3S
Molecular Weight217.72 g/mol
Exact Mass217.04
IUPAC Name3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole
SMILESClc1nsnc1N1CCCCCC1
InChIInChI=1S/C8H12ClN3S/c9-7-8(11-13-10-7)12-5-3-1-2-4-6-12/h1-6H2
InChIKeyNCWGMSUYBQOJMV-UHFFFAOYSA-N
XLogP2.57
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole (CID 25219682) is 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole is Clc1nsnc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole?
The InChIKey is NCWGMSUYBQOJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3S/c9-7-8(11-13-10-7)12-5-3-1-2-4-6-12/h1-6H2.
What are the key properties of 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole?
3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole has a molecular weight of 217.72 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 25219682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).