ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene

C18H22F3N3O2S2 — CID 155715748

IUPACethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene
SMILESCC.Cc1cccc(SC(F)(F)F)c1.[H]/N=C(\O/C(N)=N/C=O)c1ccc(C)s1
InChIInChI=1S/C8H7F3S.C8H9N3O2S.C2H6/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-5-2-3-6(14-5)7(9)13-8(10)11-4-12;1-2/h2-5H,1H3;2-4,9H,1H3,(H2,10,11,12);1-2H3/b;9-7-;
InChIKeyOTRLYQJTUFPXBB-ASRJFLFRSA-N
MW433.52 g/mol
LogP5.50
Rot. Bonds3

About ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene

ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene (PubChem CID 155715748) has the molecular formula C18H22F3N3O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Nameethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene
PubChem CID155715748
Molecular FormulaC18H22F3N3O2S2
Molecular Weight433.52 g/mol
Exact Mass433.11
IUPAC Nameethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene
SMILESCC.Cc1cccc(SC(F)(F)F)c1.[H]/N=C(\O/C(N)=N/C=O)c1ccc(C)s1
InChIInChI=1S/C8H7F3S.C8H9N3O2S.C2H6/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-5-2-3-6(14-5)7(9)13-8(10)11-4-12;1-2/h2-5H,1H3;2-4,9H,1H3,(H2,10,11,12);1-2H3/b;9-7-;
InChIKeyOTRLYQJTUFPXBB-ASRJFLFRSA-N
XLogP5.50
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene (CID 155715748) is ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene is CC.Cc1cccc(SC(F)(F)F)c1.[H]/N=C(\O/C(N)=N/C=O)c1ccc(C)s1.
What is the InChIKey of ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is OTRLYQJTUFPXBB-ASRJFLFRSA-N. The full InChI is InChI=1S/C8H7F3S.C8H9N3O2S.C2H6/c1-6-3-2-4-7(5-6)12-8(9,10)11;1-5-2-3-6(14-5)7(9)13-8(10)11-4-12;1-2/h2-5H,1H3;2-4,9H,1H3,(H2,10,11,12);1-2H3/b;9-7-;.
What are the key properties of ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene?
ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 433.52 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 155715748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).