3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate

C23H31BrCl3N9O2S2 — CID 157375391

IUPAC3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ncc(Cl)nc1N.Nc1nc(Cl)c[nH]c1=S.Nc1nc(Cl)cnc1Br
InChIInChI=1S/C15H24ClN3O2S.C4H3BrClN3.C4H4ClN3S/c1-3-5-6-11(4-2)10-21-13(20)7-8-22-15-14(17)19-12(16)9-18-15;5-3-4(7)9-2(6)1-8-3;5-2-1-7-4(9)3(6)8-2/h9,11H,3-8,10H2,1-2H3,(H2,17,19);1H,(H2,7,9);1H,(H2,6,8)(H,7,9)
InChIKeyBKGPJDGTVGCLRE-UHFFFAOYSA-N
MW715.96 g/mol
LogP6.80
Rot. Bonds10

About 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate

3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate (PubChem CID 157375391) has the molecular formula C23H31BrCl3N9O2S2 and a molecular weight of 715.96 g/mol. Its IUPAC name is 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Name3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
PubChem CID157375391
Molecular FormulaC23H31BrCl3N9O2S2
Molecular Weight715.96 g/mol
Exact Mass713.03
IUPAC Name3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ncc(Cl)nc1N.Nc1nc(Cl)c[nH]c1=S.Nc1nc(Cl)cnc1Br
InChIInChI=1S/C15H24ClN3O2S.C4H3BrClN3.C4H4ClN3S/c1-3-5-6-11(4-2)10-21-13(20)7-8-22-15-14(17)19-12(16)9-18-15;5-3-4(7)9-2(6)1-8-3;5-2-1-7-4(9)3(6)8-2/h9,11H,3-8,10H2,1-2H3,(H2,17,19);1H,(H2,7,9);1H,(H2,6,8)(H,7,9)
InChIKeyBKGPJDGTVGCLRE-UHFFFAOYSA-N
XLogP6.80
TPSA184.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.96
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-1H-pyrazine-2-thione;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate
CID 163539922
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
4-bromo-3-chloro-2-iodoaniline;2-ethylhexyl 3-(6-amino-3-bromo-2-chlorophenyl)sulfanylpropanoate
CID 161488423
2-ethylhexyl 6-chloropyrazine-2-carboxylate
CID 106547540
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
bis(2-ethylhexyl) nonanedioate
CID 7642

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate?
The IUPAC name of 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate (CID 157375391) is 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate.
What is the SMILES notation for 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate?
The canonical SMILES for 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ncc(Cl)nc1N.Nc1nc(Cl)c[nH]c1=S.Nc1nc(Cl)cnc1Br.
What is the InChIKey of 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate?
The InChIKey is BKGPJDGTVGCLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2S.C4H3BrClN3.C4H4ClN3S/c1-3-5-6-11(4-2)10-21-13(20)7-8-22-15-14(17)19-12(16)9-18-15;5-3-4(7)9-2(6)1-8-3;5-2-1-7-4(9)3(6)8-2/h9,11H,3-8,10H2,1-2H3,(H2,17,19);1H,(H2,7,9);1H,(H2,6,8)(H,7,9).
What are the key properties of 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate?
3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate has a molecular weight of 715.96 g/mol, XLogP of 6.80, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-1H-pyrazine-2-thione;3-bromo-6-chloropyrazin-2-amine;2-ethylhexyl 3-(3-amino-5-chloropyrazin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 157375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).