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

C9H12BrN3S — CID 130540345

IUPAC4-(5-bromopyrazin-2-yl)-1,4-thiazepane
SMILESBrc1cnc(N2CCCSCC2)cn1
InChIInChI=1S/C9H12BrN3S/c10-8-6-12-9(7-11-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2
InChIKeyWIGORYXHWVNQNF-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.18
Rot. Bonds1

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

4-(5-bromopyrazin-2-yl)-1,4-thiazepane (PubChem CID 130540345) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-(5-bromopyrazin-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(5-bromopyrazin-2-yl)-1,4-thiazepane
PubChem CID130540345
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name4-(5-bromopyrazin-2-yl)-1,4-thiazepane
SMILESBrc1cnc(N2CCCSCC2)cn1
InChIInChI=1S/C9H12BrN3S/c10-8-6-12-9(7-11-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2
InChIKeyWIGORYXHWVNQNF-UHFFFAOYSA-N
XLogP2.18
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrazin-2-yl)-1,4-thiazepane?
The IUPAC name of 4-(5-bromopyrazin-2-yl)-1,4-thiazepane (CID 130540345) is 4-(5-bromopyrazin-2-yl)-1,4-thiazepane.
What is the SMILES notation for 4-(5-bromopyrazin-2-yl)-1,4-thiazepane?
The canonical SMILES for 4-(5-bromopyrazin-2-yl)-1,4-thiazepane is Brc1cnc(N2CCCSCC2)cn1.
What is the InChIKey of 4-(5-bromopyrazin-2-yl)-1,4-thiazepane?
The InChIKey is WIGORYXHWVNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c10-8-6-12-9(7-11-8)13-2-1-4-14-5-3-13/h6-7H,1-5H2.
What are the key properties of 4-(5-bromopyrazin-2-yl)-1,4-thiazepane?
4-(5-bromopyrazin-2-yl)-1,4-thiazepane has a molecular weight of 274.19 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrazin-2-yl)-1,4-thiazepane is sourced from PubChem (CID 130540345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).