N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C14H21F3N4S — CID 109377639

IUPACN'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccsc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4S/c1-11(14(15,16)17)20-4-6-21(7-5-20)13(18-2)19-9-12-3-8-22-10-12/h3,8,10-11H,4-7,9H2,1-2H3,(H,18,19)
InChIKeyJXXRTOXUBJRLEL-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.39
Rot. Bonds3

About N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377639) has the molecular formula C14H21F3N4S and a molecular weight of 334.41 g/mol. Its IUPAC name is N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377639
Molecular FormulaC14H21F3N4S
Molecular Weight334.41 g/mol
Exact Mass334.14
IUPAC NameN'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccsc1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N4S/c1-11(14(15,16)17)20-4-6-21(7-5-20)13(18-2)19-9-12-3-8-22-10-12/h3,8,10-11H,4-7,9H2,1-2H3,(H,18,19)
InChIKeyJXXRTOXUBJRLEL-UHFFFAOYSA-N
XLogP2.39
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.39
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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Related Compounds

N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110933988
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376586
N'-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376142
4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 109378647
N'-methyl-N-[(2-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377457
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377140
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376674
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378677

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377639) is N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1ccsc1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JXXRTOXUBJRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4S/c1-11(14(15,16)17)20-4-6-21(7-5-20)13(18-2)19-9-12-3-8-22-10-12/h3,8,10-11H,4-7,9H2,1-2H3,(H,18,19).
What are the key properties of N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 334.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).