N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane

C13H16BrF5N4S — CID 175586922

IUPACN-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane
SMILESCCSc1cc(Br)cnc1/C(=N/C)NN.FC1C(F)C(F)(F)C1F
InChIInChI=1S/C9H13BrN4S.C4H3F5/c1-3-15-7-4-6(10)5-13-8(7)9(12-2)14-11;5-1-2(6)4(8,9)3(1)7/h4-5H,3,11H2,1-2H3,(H,12,14);1-3H
InChIKeyJBUNGKXFIFEQBP-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.45
Rot. Bonds3

About N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane

N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane (PubChem CID 175586922) has the molecular formula C13H16BrF5N4S and a molecular weight of 435.26 g/mol. Its IUPAC name is N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane.

Molecular Properties

Compound NameN-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane
PubChem CID175586922
Molecular FormulaC13H16BrF5N4S
Molecular Weight435.26 g/mol
Exact Mass434.02
IUPAC NameN-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane
SMILESCCSc1cc(Br)cnc1/C(=N/C)NN.FC1C(F)C(F)(F)C1F
InChIInChI=1S/C9H13BrN4S.C4H3F5/c1-3-15-7-4-6(10)5-13-8(7)9(12-2)14-11;5-1-2(6)4(8,9)3(1)7/h4-5H,3,11H2,1-2H3,(H,12,14);1-3H
InChIKeyJBUNGKXFIFEQBP-UHFFFAOYSA-N
XLogP3.45
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide
CID 146339734
5-bromo-3-ethylsulfanyl-N-methoxy-N-methylpyridine-2-carboxamide
CID 121320697
3-ethylsulfanyl-5-(trifluoromethyl)pyridine-2-carbohydrazide
CID 118392765
N-amino-5-bromo-N'-methylpyridine-2-carboximidamide
CID 62960458
5-bromo-3-ethylsulfanyl-2-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]pyridine;5-bromo-3-ethylsulfanylpyridine-2-carbohydrazide;ethyl N-methyl-4-(trifluoromethyl)pyridine-2-carboximidothioate
CID 161363803
N-[4-amino-1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-5-bromo-3-ethylsulfanyl-N-methylpyridine-2-carboxamide
CID 118865137
[1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-1-oxopropan-2-yl] 3-oxopropanoate
CID 175586903
1-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 167506629
5-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methylimidazol-4-amine
CID 135246325
5-bromo-3-fluoro-N-propylpyridine-2-carboxamide
CID 146027056
5-bromo-2-(2-methylbutylsulfanyl)pyridin-3-amine
CID 107748063
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5,5,7,7-tetrafluoro-3H-furo[3,4-f]benzimidazole
CID 167082759

Frequently Asked Questions

What is the IUPAC name of N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane?
The IUPAC name of N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane (CID 175586922) is N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane.
What is the SMILES notation for N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane?
The canonical SMILES for N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane is CCSc1cc(Br)cnc1/C(=N/C)NN.FC1C(F)C(F)(F)C1F.
What is the InChIKey of N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane?
The InChIKey is JBUNGKXFIFEQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4S.C4H3F5/c1-3-15-7-4-6(10)5-13-8(7)9(12-2)14-11;5-1-2(6)4(8,9)3(1)7/h4-5H,3,11H2,1-2H3,(H,12,14);1-3H.
What are the key properties of N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane?
N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane has a molecular weight of 435.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-5-bromo-3-ethylsulfanyl-N'-methylpyridine-2-carboximidamide;1,1,2,3,4-pentafluorocyclobutane is sourced from PubChem (CID 175586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).