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

C17H31F3N4OS — CID 109376813

IUPACN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4OS/c1-4-21-15(22-13-16(26-3)5-11-25-12-6-16)24-9-7-23(8-10-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyACJWGBAVOXNOBW-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.43
Rot. Bonds5

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

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376813) has the molecular formula C17H31F3N4OS and a molecular weight of 396.52 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376813
Molecular FormulaC17H31F3N4OS
Molecular Weight396.52 g/mol
Exact Mass396.22
IUPAC NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4OS/c1-4-21-15(22-13-16(26-3)5-11-25-12-6-16)24-9-7-23(8-10-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyACJWGBAVOXNOBW-UHFFFAOYSA-N
XLogP2.43
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.43
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-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376813) is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CC1(SC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is ACJWGBAVOXNOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4OS/c1-4-21-15(22-13-16(26-3)5-11-25-12-6-16)24-9-7-23(8-10-24)14(2)17(18,19)20/h14H,4-13H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 396.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).