1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

C13H18ClN3O2S2 — CID 103405034

IUPAC1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(/C(N)=N/O)CCN(C(=O)c2scc(C)c2Cl)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-8-7-21-10(9(8)14)11(18)17-5-3-13(20-2,4-6-17)12(15)16-19/h7,19H,3-6H2,1-2H3,(H2,15,16)
InChIKeyHYCBMLUNTGQLFL-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.79
Rot. Bonds3

About 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide

1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 103405034) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID103405034
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(/C(N)=N/O)CCN(C(=O)c2scc(C)c2Cl)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-8-7-21-10(9(8)14)11(18)17-5-3-13(20-2,4-6-17)12(15)16-19/h7,19H,3-6H2,1-2H3,(H2,15,16)
InChIKeyHYCBMLUNTGQLFL-UHFFFAOYSA-N
XLogP2.79
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.79
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-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide (CID 103405034) is 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(/C(N)=N/O)CCN(C(=O)c2scc(C)c2Cl)CC1.
What is the InChIKey of 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is HYCBMLUNTGQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-8-7-21-10(9(8)14)11(18)17-5-3-13(20-2,4-6-17)12(15)16-19/h7,19H,3-6H2,1-2H3,(H2,15,16).
What are the key properties of 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide?
1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 347.89 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophene-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 103405034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).