1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C12H18ClN3OS2 — CID 77108637

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS2/c1-18-12(11(14)15-17)4-6-16(7-5-12)8-9-2-3-10(13)19-9/h2-3,17H,4-8H2,1H3,(H2,14,15)
InChIKeyNEZOAWFCZHLYMF-UHFFFAOYSA-N
MW319.88 g/mol
LogP2.85
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108637) has the molecular formula C12H18ClN3OS2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108637
Molecular FormulaC12H18ClN3OS2
Molecular Weight319.88 g/mol
Exact Mass319.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS2/c1-18-12(11(14)15-17)4-6-16(7-5-12)8-9-2-3-10(13)19-9/h2-3,17H,4-8H2,1H3,(H2,14,15)
InChIKeyNEZOAWFCZHLYMF-UHFFFAOYSA-N
XLogP2.85
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108637) is 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is NEZOAWFCZHLYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS2/c1-18-12(11(14)15-17)4-6-16(7-5-12)8-9-2-3-10(13)19-9/h2-3,17H,4-8H2,1H3,(H2,14,15).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 319.88 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).