N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

C14H16ClN3OS — CID 114864663

IUPACN-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Sc1cnccn1
InChIInChI=1S/C14H16ClN3OS/c1-19-7-6-17-9-11-8-12(15)2-3-13(11)20-14-10-16-4-5-18-14/h2-5,8,10,17H,6-7,9H2,1H3
InChIKeyMGLMHGZSBRRUPL-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.02
Rot. Bonds7

About N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (PubChem CID 114864663) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
PubChem CID114864663
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1Sc1cnccn1
InChIInChI=1S/C14H16ClN3OS/c1-19-7-6-17-9-11-8-12(15)2-3-13(11)20-14-10-16-4-5-18-14/h2-5,8,10,17H,6-7,9H2,1H3
InChIKeyMGLMHGZSBRRUPL-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
N-[[5-chloro-2-(2-methylfuran-3-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 107783189
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
N-[[5-chloro-2-(oxetan-3-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114865012
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
1-(4-chloro-2-pyrazin-2-ylsulfanylphenyl)propan-2-amine
CID 114866356
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (CID 114864663) is N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1Sc1cnccn1.
What is the InChIKey of N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is MGLMHGZSBRRUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-19-7-6-17-9-11-8-12(15)2-3-13(11)20-14-10-16-4-5-18-14/h2-5,8,10,17H,6-7,9H2,1H3.
What are the key properties of N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 309.82 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 114864663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).