4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide

C12H24N2O3S2 — CID 107161256

IUPAC4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H24N2O3S2/c1-10(2)17-8-9-19(15,16)14-6-4-12(3,5-7-14)11(13)18/h10H,4-9H2,1-3H3,(H2,13,18)
InChIKeyIXNDYEWNFREZPQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.13
Rot. Bonds6

About 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide

4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide (PubChem CID 107161256) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
PubChem CID107161256
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C12H24N2O3S2/c1-10(2)17-8-9-19(15,16)14-6-4-12(3,5-7-14)11(13)18/h10H,4-9H2,1-3H3,(H2,13,18)
InChIKeyIXNDYEWNFREZPQ-UHFFFAOYSA-N
XLogP1.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
CID 107162672
[4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidin-4-yl]methanamine
CID 107160245
2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 79594381
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
CID 106839507
methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
CID 107161355
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928
(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343269
(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119343297
3,3-dimethyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 82994734
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide?
The IUPAC name of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide (CID 107161256) is 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide.
What is the SMILES notation for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide?
The canonical SMILES for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide is CC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide?
The InChIKey is IXNDYEWNFREZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-10(2)17-8-9-19(15,16)14-6-4-12(3,5-7-14)11(13)18/h10H,4-9H2,1-3H3,(H2,13,18).
What are the key properties of 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide?
4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide has a molecular weight of 308.47 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide is sourced from PubChem (CID 107161256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).