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

C17H31F3N4OS — CID 109377479

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C17H31F3N4OS/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)
InChIKeyFWTYAUNASFDQHT-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.43
Rot. Bonds5

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

N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377479) has the molecular formula C17H31F3N4OS and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377479
Molecular FormulaC17H31F3N4OS
Molecular Weight396.52 g/mol
Exact Mass396.22
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C17H31F3N4OS/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)
InChIKeyFWTYAUNASFDQHT-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376098
N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376099
N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376534
N'-methyl-N-[(4-methylsulfonyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376535
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376812
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376813
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377478
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377694
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377695
1-Ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111690083
1-Ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111690084
2-Methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111690131

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?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377479) is N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCSC1(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)CCOCC1.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is FWTYAUNASFDQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4OS/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).
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-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-[(4-ethylsulfanyloxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).