N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide

C12H18F3N3S — CID 56800149

IUPACN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3N3S/c1-16-11(10-5-3-8-19-10)17-6-4-7-18(2)9-12(13,14)15/h3,5,8H,4,6-7,9H2,1-2H3,(H,16,17)
InChIKeyCAVDEIBZEPTKFX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.60
Rot. Bonds6

About N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide

N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide (PubChem CID 56800149) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide
PubChem CID56800149
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC NameN'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)c1cccs1
InChIInChI=1S/C12H18F3N3S/c1-16-11(10-5-3-8-19-10)17-6-4-7-18(2)9-12(13,14)15/h3,5,8H,4,6-7,9H2,1-2H3,(H,16,17)
InChIKeyCAVDEIBZEPTKFX-UHFFFAOYSA-N
XLogP2.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide?
The IUPAC name of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide (CID 56800149) is N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide is C/N=C(\NCCCN(C)CC(F)(F)F)c1cccs1.
What is the InChIKey of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide?
The InChIKey is CAVDEIBZEPTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-16-11(10-5-3-8-19-10)17-6-4-7-18(2)9-12(13,14)15/h3,5,8H,4,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide?
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide has a molecular weight of 293.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]thiophene-2-carboximidamide is sourced from PubChem (CID 56800149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).