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

C16H30F3IN4OS — CID 109376098

IUPACN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4OS.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(25-3)4-10-24-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyWXNWEINSZDEWIX-UHFFFAOYSA-N
MW510.41 g/mol
LogP2.66
Rot. Bonds4

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

N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376098) has the molecular formula C16H30F3IN4OS and a molecular weight of 510.41 g/mol. Its IUPAC name is N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376098
Molecular FormulaC16H30F3IN4OS
Molecular Weight510.41 g/mol
Exact Mass510.11
IUPAC NameN'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4OS.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(25-3)4-10-24-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyWXNWEINSZDEWIX-UHFFFAOYSA-N
XLogP2.66
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 52.66
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'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376098) is N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WXNWEINSZDEWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4OS.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(25-3)4-10-24-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 510.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).