N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide

C10H12BrN3OS — CID 81014654

IUPACN-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2cnc(Br)cn2)CCCS1
InChIInChI=1S/C10H12BrN3OS/c1-10(3-2-4-16-10)9(15)14-8-6-12-7(11)5-13-8/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyAFFLCABBXZEFKQ-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.46
Rot. Bonds2

About N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide

N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide (PubChem CID 81014654) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide
PubChem CID81014654
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC NameN-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2cnc(Br)cn2)CCCS1
InChIInChI=1S/C10H12BrN3OS/c1-10(3-2-4-16-10)9(15)14-8-6-12-7(11)5-13-8/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyAFFLCABBXZEFKQ-UHFFFAOYSA-N
XLogP2.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.46
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-methylthiolane-2-carboxamide?
The IUPAC name of N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide (CID 81014654) is N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2cnc(Br)cn2)CCCS1.
What is the InChIKey of N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide?
The InChIKey is AFFLCABBXZEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-10(3-2-4-16-10)9(15)14-8-6-12-7(11)5-13-8/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide?
N-(5-bromopyrazin-2-yl)-2-methylthiolane-2-carboxamide has a molecular weight of 302.20 g/mol, XLogP of 2.46, 2 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-methylthiolane-2-carboxamide is sourced from PubChem (CID 81014654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).