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

C18H33F3N4OS — CID 109377695

IUPACN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4OS/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyFXQRQIHZCBAGRA-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.82
Rot. Bonds6

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

N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377695) has the molecular formula C18H33F3N4OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377695
Molecular FormulaC18H33F3N4OS
Molecular Weight410.55 g/mol
Exact Mass410.23
IUPAC NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H33F3N4OS/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23)
InChIKeyFXQRQIHZCBAGRA-UHFFFAOYSA-N
XLogP2.82
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.82
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377695) is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1(SCC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FXQRQIHZCBAGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4OS/c1-4-22-16(23-14-17(27-5-2)6-12-26-13-7-17)25-10-8-24(9-11-25)15(3)18(19,20)21/h15H,4-14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 410.55 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).