4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide

C13H25N3O2S2 — CID 107161320

IUPAC4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide
SMILESCC1CCCN(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)C1
InChIInChI=1S/C13H25N3O2S2/c1-11-4-3-7-16(10-11)20(17,18)15-8-5-13(2,6-9-15)12(14)19/h11H,3-10H2,1-2H3,(H2,14,19)
InChIKeyLQRHBLOONASVAC-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.35
Rot. Bonds3

About 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide

4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide (PubChem CID 107161320) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide
PubChem CID107161320
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide
SMILESCC1CCCN(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)C1
InChIInChI=1S/C13H25N3O2S2/c1-11-4-3-7-16(10-11)20(17,18)15-8-5-13(2,6-9-15)12(14)19/h11H,3-10H2,1-2H3,(H2,14,19)
InChIKeyLQRHBLOONASVAC-UHFFFAOYSA-N
XLogP1.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 94806388
2-[1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidin-4-yl]acetamide
CID 94192743
4-methyl-1-morpholin-4-ylsulfonylpiperidine-4-carbothioamide
CID 107161272
3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 115872498
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
CID 115302221
1-(3-methylpiperidin-1-yl)sulfonylpiperazine;hydrochloride
CID 119961883
(3R)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962874
1-(4-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxamide
CID 47154847

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide (CID 107161320) is 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide is CC1CCCN(S(=O)(=O)N2CCC(C)(C(N)=S)CC2)C1.
What is the InChIKey of 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide?
The InChIKey is LQRHBLOONASVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-11-4-3-7-16(10-11)20(17,18)15-8-5-13(2,6-9-15)12(14)19/h11H,3-10H2,1-2H3,(H2,14,19).
What are the key properties of 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide?
4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).