N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide

C11H14BrN3OS — CID 80709427

IUPACN-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cnc(Br)cn1
InChIInChI=1S/C11H14BrN3OS/c12-9-6-14-10(7-13-9)15-11(16)5-8-1-3-17-4-2-8/h6-8H,1-5H2,(H,14,15,16)
InChIKeyOTMDYMZJGANJLE-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.71
Rot. Bonds3

About N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide

N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide (PubChem CID 80709427) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide
PubChem CID80709427
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC NameN-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)Nc1cnc(Br)cn1
InChIInChI=1S/C11H14BrN3OS/c12-9-6-14-10(7-13-9)15-11(16)5-8-1-3-17-4-2-8/h6-8H,1-5H2,(H,14,15,16)
InChIKeyOTMDYMZJGANJLE-UHFFFAOYSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide (CID 80709427) is N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)Nc1cnc(Br)cn1.
What is the InChIKey of N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide?
The InChIKey is OTMDYMZJGANJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c12-9-6-14-10(7-13-9)15-11(16)5-8-1-3-17-4-2-8/h6-8H,1-5H2,(H,14,15,16).
What are the key properties of N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide?
N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide has a molecular weight of 316.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopyrazin-2-yl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80709427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).