N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H23BrF3IN4S — CID 109377626

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H22BrF3N4S.HI/c1-11(15(17,18)19)22-7-9-23(10-8-22)14(20-2)21-6-5-12-3-4-13(16)24-12;/h3-4,11H,5-10H2,1-2H3,(H,20,21);1H
InChIKeyQZDUJPQSMMVVOW-UHFFFAOYSA-N
MW555.25 g/mol
LogP3.81
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377626) has the molecular formula C15H23BrF3IN4S and a molecular weight of 555.25 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377626
Molecular FormulaC15H23BrF3IN4S
Molecular Weight555.25 g/mol
Exact Mass553.98
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H22BrF3N4S.HI/c1-11(15(17,18)19)22-7-9-23(10-8-22)14(20-2)21-6-5-12-3-4-13(16)24-12;/h3-4,11H,5-10H2,1-2H3,(H,20,21);1H
InChIKeyQZDUJPQSMMVVOW-UHFFFAOYSA-N
XLogP3.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.25
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377626) is N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(Br)s1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QZDUJPQSMMVVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N4S.HI/c1-11(15(17,18)19)22-7-9-23(10-8-22)14(20-2)21-6-5-12-3-4-13(16)24-12;/h3-4,11H,5-10H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 555.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).