N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide

C12H22F3N3O2S — CID 77108666

IUPACN'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c1-21-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17)
InChIKeyVYUMQXPBNSZJQH-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.90
Rot. Bonds7

About N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide (PubChem CID 77108666) has the molecular formula C12H22F3N3O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
PubChem CID77108666
Molecular FormulaC12H22F3N3O2S
Molecular Weight329.39 g/mol
Exact Mass329.14
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2S/c1-21-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17)
InChIKeyVYUMQXPBNSZJQH-UHFFFAOYSA-N
XLogP1.90
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-1-(4-methoxybutyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 104647780
N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108647
1-(2-ethylsulfanylethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 104863540
N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108913
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-3-carboxylic acid
CID 63136364
2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115325
1-(2-bicyclo[2.2.1]heptanylmethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 79551703
N-methyl-1-[3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidin-3-yl]methanamine
CID 106318659
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108950
1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108680
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108640

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide (CID 77108666) is N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
The InChIKey is VYUMQXPBNSZJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2S/c1-21-11(10(16)17-19)3-6-18(7-4-11)5-2-8-20-9-12(13,14)15/h19H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide has a molecular weight of 329.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide is sourced from PubChem (CID 77108666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).