N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H23F3N4S — CID 109376481

IUPACN'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4S/c1-12(15(16,17)18)21-7-9-22(10-8-21)14(19-2)20-6-5-13-4-3-11-23-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,20)
InChIKeyFBNLWISKVLTVST-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.43
Rot. Bonds4

About N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376481) has the molecular formula C15H23F3N4S and a molecular weight of 348.44 g/mol. Its IUPAC name is N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376481
Molecular FormulaC15H23F3N4S
Molecular Weight348.44 g/mol
Exact Mass348.16
IUPAC NameN'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cccs1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H23F3N4S/c1-12(15(16,17)18)21-7-9-22(10-8-21)14(19-2)20-6-5-13-4-3-11-23-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,20)
InChIKeyFBNLWISKVLTVST-UHFFFAOYSA-N
XLogP2.43
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376481) is N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCc1cccs1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FBNLWISKVLTVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4S/c1-12(15(16,17)18)21-7-9-22(10-8-21)14(19-2)20-6-5-13-4-3-11-23-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,20).
What are the key properties of N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 348.44 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).