ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate

C21H17F2N5OS — CID 70323306

IUPACethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate
SMILESC=CS/C(=N\C)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C21H17F2N5OS/c1-4-30-21(24-3)13-6-5-12(2)14(7-13)17-10-27-18(11-26-17)28-20(29)19-15(22)8-25-9-16(19)23/h4-11H,1H2,2-3H3,(H,27,28,29)/b24-21-
InChIKeyUFUCISJBUCYNCY-FLFQWRMESA-N
MW425.46 g/mol
LogP4.63
Rot. Bonds5

About ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate

ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate (PubChem CID 70323306) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate
PubChem CID70323306
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC Nameethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate
SMILESC=CS/C(=N\C)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C21H17F2N5OS/c1-4-30-21(24-3)13-6-5-12(2)14(7-13)17-10-27-18(11-26-17)28-20(29)19-15(22)8-25-9-16(19)23/h4-11H,1H2,2-3H3,(H,27,28,29)/b24-21-
InChIKeyUFUCISJBUCYNCY-FLFQWRMESA-N
XLogP4.63
TPSA80.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidate
CID 70320031
carbon dioxide;N-[5-(2,5-dimethylphenyl)pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 161010800
ethenyl 3-[5-[(3-fluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidate
CID 70323331
N-[5-(5-cyano-2-methylphenyl)pyrazin-2-yl]-3-fluoro-5-methylpyridine-4-carboxamide
CID 70320228
N-[5-[2-chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 58683993
3-fluoro-N-[5-[2-methyl-5-(trifluoromethyl)phenyl]pyrazin-2-yl]pyridine-4-carboxamide
CID 58683977
2-fluoro-N-[5-[5-(N-hydrazinylidenecarbamimidoyl)-2-methylphenyl]pyrazin-2-yl]-6-methylbenzamide
CID 70320043
N-[5-[5-(dimethylamino)-2,4-dimethylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 123961804
ethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11625878
5-fluoro-4-methyl-N-[5-[2-methyl-5-(pyrimidin-2-ylamino)phenyl]pyrazin-2-yl]pyridine-3-carboxamide
CID 90224957
N-[5-(3,6-dimethyl-2-oxo-1,3-benzoxazol-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 86764193
2,6-difluoro-N-[5-[5-(4-hydroxy-5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-methylphenyl]pyrazin-2-yl]benzamide
CID 118473086

Frequently Asked Questions

What is the IUPAC name of ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate?
The IUPAC name of ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate (CID 70323306) is ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate.
What is the SMILES notation for ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate?
The canonical SMILES for ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate is C=CS/C(=N\C)c1ccc(C)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1.
What is the InChIKey of ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate?
The InChIKey is UFUCISJBUCYNCY-FLFQWRMESA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-4-30-21(24-3)13-6-5-12(2)14(7-13)17-10-27-18(11-26-17)28-20(29)19-15(22)8-25-9-16(19)23/h4-11H,1H2,2-3H3,(H,27,28,29)/b24-21-.
What are the key properties of ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate?
ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate has a molecular weight of 425.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]-N,4-dimethylbenzenecarboximidothioate is sourced from PubChem (CID 70323306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).