ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate

C16H15ClF3N3O3S — CID 155715727

IUPACethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClF3N3O3S.C2H6/c15-10-5-4-9(25-10)11(19)23-13(20)21-12(22)7-2-1-3-8(6-7)24-14(16,17)18;1-2/h1-6,19H,(H2,20,21,22);1-2H3/b19-11+;
InChIKeyBTFDEWFWIUYQSH-YLFUTEQJSA-N
MW421.83 g/mol
LogP4.82
Rot. Bonds3

About ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate

ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate (PubChem CID 155715727) has the molecular formula C16H15ClF3N3O3S and a molecular weight of 421.83 g/mol. Its IUPAC name is ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate.

Molecular Properties

Compound Nameethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate
PubChem CID155715727
Molecular FormulaC16H15ClF3N3O3S
Molecular Weight421.83 g/mol
Exact Mass421.05
IUPAC Nameethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate
SMILESCC.[H]/N=C(/O/C(N)=N/C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClF3N3O3S.C2H6/c15-10-5-4-9(25-10)11(19)23-13(20)21-12(22)7-2-1-3-8(6-7)24-14(16,17)18;1-2/h1-6,19H,(H2,20,21,22);1-2H3/b19-11+;
InChIKeyBTFDEWFWIUYQSH-YLFUTEQJSA-N
XLogP4.82
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
3-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]benzamide
CID 60773208
3-[N-[(5-chlorothiophen-2-yl)methyl]-3-(trifluoromethoxy)anilino]-1,1,1-trifluoropropan-2-one
CID 59921704
(3-amino-4-chlorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116552314
ethane;(N'-formylcarbamimidoyl) 5-methylthiophene-2-carboximidate;1-methyl-3-(trifluoromethylsulfanyl)benzene
CID 155715748
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114971371
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 123341497
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195

Frequently Asked Questions

What is the IUPAC name of ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate?
The IUPAC name of ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate (CID 155715727) is ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate.
What is the SMILES notation for ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate?
The canonical SMILES for ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate is CC.[H]/N=C(/O/C(N)=N/C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(Cl)s1.
What is the InChIKey of ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate?
The InChIKey is BTFDEWFWIUYQSH-YLFUTEQJSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3S.C2H6/c15-10-5-4-9(25-10)11(19)23-13(20)21-12(22)7-2-1-3-8(6-7)24-14(16,17)18;1-2/h1-6,19H,(H2,20,21,22);1-2H3/b19-11+;.
What are the key properties of ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate?
ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate has a molecular weight of 421.83 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[N'-[3-(trifluoromethoxy)benzoyl]carbamimidoyl] 5-chlorothiophene-2-carboximidate is sourced from PubChem (CID 155715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).