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

C17H32F3IN4OS — CID 109377478

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1.I
InChIInChI=1S/C17H31F3N4OS.HI/c1-4-26-16(5-11-25-12-6-16)13-22-15(21-3)24-9-7-23(8-10-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyGFAGJXBMSCDJJR-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.05
Rot. Bonds5

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

N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377478) has the molecular formula C17H32F3IN4OS and a molecular weight of 524.44 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377478
Molecular FormulaC17H32F3IN4OS
Molecular Weight524.44 g/mol
Exact Mass524.13
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1.I
InChIInChI=1S/C17H31F3N4OS.HI/c1-4-26-16(5-11-25-12-6-16)13-22-15(21-3)24-9-7-23(8-10-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H
InChIKeyGFAGJXBMSCDJJR-UHFFFAOYSA-N
XLogP3.05
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377478) is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1.I.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GFAGJXBMSCDJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4OS.HI/c1-4-26-16(5-11-25-12-6-16)13-22-15(21-3)24-9-7-23(8-10-24)14(2)17(18,19)20;/h14H,4-13H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).