4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide

C21H33N4O2S+ — CID 9240451

IUPAC4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-12-17(2)14-25(13-16)20(26)15-23-8-10-24(11-9-23)21(28)22-18-4-6-19(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3,(H,22,28)/p+1/t16-,17-/m0/s1
InChIKeyYWLQAOWMGPXZAU-IRXDYDNUSA-O
MW405.59 g/mol
LogP1.10
Rot. Bonds4

About 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide

4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide (PubChem CID 9240451) has the molecular formula C21H33N4O2S+ and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
PubChem CID9240451
Molecular FormulaC21H33N4O2S+
Molecular Weight405.59 g/mol
Exact Mass405.23
IUPAC Name4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H32N4O2S/c1-16-12-17(2)14-25(13-16)20(26)15-23-8-10-24(11-9-23)21(28)22-18-4-6-19(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3,(H,22,28)/p+1/t16-,17-/m0/s1
InChIKeyYWLQAOWMGPXZAU-IRXDYDNUSA-O
XLogP1.10
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carbothioamide
CID 9240704
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
N-(4-chlorophenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazine-1-carbothioamide
CID 9240326
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(naphthalene-2-carbonyl)piperazin-1-ium-1-yl]ethanone
CID 9246951
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
methyl N-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]carbamate
CID 47059933
[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9026853
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
CID 1257728
N-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 42992953
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide (CID 9240451) is 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide is COc1ccc(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1.
What is the InChIKey of 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is YWLQAOWMGPXZAU-IRXDYDNUSA-O. The full InChI is InChI=1S/C21H32N4O2S/c1-16-12-17(2)14-25(13-16)20(26)15-23-8-10-24(11-9-23)21(28)22-18-4-6-19(27-3)7-5-18/h4-7,16-17H,8-15H2,1-3H3,(H,22,28)/p+1/t16-,17-/m0/s1.
What are the key properties of 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide?
4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 405.59 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9240451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).