N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide

C15H23N3OS — CID 77108640

IUPACN'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C15H23N3OS/c1-12-5-3-4-6-13(12)11-18-9-7-15(20-2,8-10-18)14(16)17-19/h3-6,19H,7-11H2,1-2H3,(H2,16,17)
InChIKeyGYDUMKLQYZEMLM-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.44
Rot. Bonds4

About N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide

N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108640) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108640
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccccc2C)CC1
InChIInChI=1S/C15H23N3OS/c1-12-5-3-4-6-13(12)11-18-9-7-15(20-2,8-10-18)14(16)17-19/h3-6,19H,7-11H2,1-2H3,(H2,16,17)
InChIKeyGYDUMKLQYZEMLM-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108688
1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108638
1-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108680
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108637
4-hydroxy-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 56880244
1-(2-ethylsulfanylethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 104863540
1-[(5-fluoro-2-methylphenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161911
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
N'-hydroxy-1-(4-methoxybutyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 104647780
methyl 4-[(2-methylphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19388508
1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 104792164

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108640) is N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(Cc2ccccc2C)CC1.
What is the InChIKey of N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is GYDUMKLQYZEMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-5-3-4-6-13(12)11-18-9-7-15(20-2,8-10-18)14(16)17-19/h3-6,19H,7-11H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide?
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 293.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).