4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide

C11H18N4O2S2 — CID 107161341

IUPAC4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)c1
InChIInChI=1S/C11H18N4O2S2/c1-11(10(12)18)3-5-15(6-4-11)19(16,17)9-7-14(2)8-13-9/h7-8H,3-6H2,1-2H3,(H2,12,18)
InChIKeyQJWFJGQADYAPQE-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.50
Rot. Bonds3

About 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide

4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide (PubChem CID 107161341) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide
PubChem CID107161341
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide
SMILESCn1cnc(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)c1
InChIInChI=1S/C11H18N4O2S2/c1-11(10(12)18)3-5-15(6-4-11)19(16,17)9-7-14(2)8-13-9/h7-8H,3-6H2,1-2H3,(H2,12,18)
InChIKeyQJWFJGQADYAPQE-UHFFFAOYSA-N
XLogP0.50
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide (CID 107161341) is 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide is Cn1cnc(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)c1.
What is the InChIKey of 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide?
The InChIKey is QJWFJGQADYAPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-11(10(12)18)3-5-15(6-4-11)19(16,17)9-7-14(2)8-13-9/h7-8H,3-6H2,1-2H3,(H2,12,18).
What are the key properties of 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide?
4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide has a molecular weight of 302.43 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).