1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C14H20ClN3OS — CID 77108638

IUPAC1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17)
InChIKeyHMCQWFLMSFJIHT-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.78
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108638) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108638
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H20ClN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17)
InChIKeyHMCQWFLMSFJIHT-UHFFFAOYSA-N
XLogP2.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.78
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-[(3-fluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108680
N'-hydroxy-4-methylsulfanyl-1-(thiophen-3-ylmethyl)piperidine-4-carboximidamide
CID 77108644
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108637
N'-hydroxy-1-[(2-methylphenyl)methyl]-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108640
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
1-[(2,4-difluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108688
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012070
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-benzyl-N'-hydroxy-4-phenylpiperidine-4-carboximidamide
CID 59869115
1-(2-ethylsulfanylethyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 104863540
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342111
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108638) is 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is HMCQWFLMSFJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-20-14(13(16)17-19)5-7-18(8-6-14)10-11-3-2-4-12(15)9-11/h2-4,9,19H,5-8,10H2,1H3,(H2,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 313.85 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).