2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H18F3N3OS — CID 103369806

IUPAC2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1cc(C(C)NCC(/C(N)=N/O)C(F)(F)F)c(C)s1
InChIInChI=1S/C12H18F3N3OS/c1-6-4-9(8(3)20-6)7(2)17-5-10(11(16)18-19)12(13,14)15/h4,7,10,17,19H,5H2,1-3H3,(H2,16,18)
InChIKeyDXEUMWLNBPESCL-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.94
Rot. Bonds5

About 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369806) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369806
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCc1cc(C(C)NCC(/C(N)=N/O)C(F)(F)F)c(C)s1
InChIInChI=1S/C12H18F3N3OS/c1-6-4-9(8(3)20-6)7(2)17-5-10(11(16)18-19)12(13,14)15/h4,7,10,17,19H,5H2,1-3H3,(H2,16,18)
InChIKeyDXEUMWLNBPESCL-UHFFFAOYSA-N
XLogP2.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369806) is 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is Cc1cc(C(C)NCC(/C(N)=N/O)C(F)(F)F)c(C)s1.
What is the InChIKey of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is DXEUMWLNBPESCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-6-4-9(8(3)20-6)7(2)17-5-10(11(16)18-19)12(13,14)15/h4,7,10,17,19H,5H2,1-3H3,(H2,16,18).
What are the key properties of 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 309.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).