N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine

C14H16BrN3S — CID 126840861

IUPACN-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine
SMILESCCSc1cccc(CNCc2cnc(Br)cn2)c1
InChIInChI=1S/C14H16BrN3S/c1-2-19-13-5-3-4-11(6-13)7-16-8-12-9-18-14(15)10-17-12/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyKXAHDEOPJAEZRZ-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.64
Rot. Bonds6

About N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine

N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine (PubChem CID 126840861) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine
PubChem CID126840861
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC NameN-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine
SMILESCCSc1cccc(CNCc2cnc(Br)cn2)c1
InChIInChI=1S/C14H16BrN3S/c1-2-19-13-5-3-4-11(6-13)7-16-8-12-9-18-14(15)10-17-12/h3-6,9-10,16H,2,7-8H2,1H3
InChIKeyKXAHDEOPJAEZRZ-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.64
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)methyl]-1-(3-ethylsulfanylphenyl)methanamine?
The IUPAC name of N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine (CID 126840861) is N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine?
The canonical SMILES for N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine is CCSc1cccc(CNCc2cnc(Br)cn2)c1.
What is the InChIKey of N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine?
The InChIKey is KXAHDEOPJAEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-2-19-13-5-3-4-11(6-13)7-16-8-12-9-18-14(15)10-17-12/h3-6,9-10,16H,2,7-8H2,1H3.
What are the key properties of N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine?
N-[(5-bromopyrazin-2-yl)methyl]-1-(3-ethylsulfanylphenyl)methanamine has a molecular weight of 338.27 g/mol, XLogP of 3.64, 6 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)methyl]-1-(3-ethylsulfanylphenyl)methanamine is sourced from PubChem (CID 126840861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).