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

C22H35N4OS+ — CID 9240625

IUPACN-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C22H34N4OS/c1-16-5-6-19(4)20(12-16)23-22(28)25-9-7-24(8-10-25)15-21(27)26-13-17(2)11-18(3)14-26/h5-6,12,17-18H,7-11,13-15H2,1-4H3,(H,23,28)/p+1/t17-,18-/m0/s1
InChIKeySBTSBAJDOXDXML-ROUUACIJSA-O
MW403.62 g/mol
LogP1.71
Rot. Bonds3

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

N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 9240625) has the molecular formula C22H35N4OS+ and a molecular weight of 403.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
PubChem CID9240625
Molecular FormulaC22H35N4OS+
Molecular Weight403.62 g/mol
Exact Mass403.25
IUPAC NameN-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1
InChIInChI=1S/C22H34N4OS/c1-16-5-6-19(4)20(12-16)23-22(28)25-9-7-24(8-10-25)15-21(27)26-13-17(2)11-18(3)14-26/h5-6,12,17-18H,7-11,13-15H2,1-4H3,(H,23,28)/p+1/t17-,18-/m0/s1
InChIKeySBTSBAJDOXDXML-ROUUACIJSA-O
XLogP1.71
TPSA40.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(4-methoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 9240451
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)-3-methylpiperidine-1-carbothioamide
CID 3478080
N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600526
1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
CID 4752589
N-(2,5-dimethylphenyl)-4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]piperidine-1-carboxamide
CID 92731340
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
2-[2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9246953
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305
(3S,5R)-N-[3-[[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylphenyl]-3,5-dimethylpiperidine-1-carboxamide
CID 27806673
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide (CID 9240625) is N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is SBTSBAJDOXDXML-ROUUACIJSA-O. The full InChI is InChI=1S/C22H34N4OS/c1-16-5-6-19(4)20(12-16)23-22(28)25-9-7-24(8-10-25)15-21(27)26-13-17(2)11-18(3)14-26/h5-6,12,17-18H,7-11,13-15H2,1-4H3,(H,23,28)/p+1/t17-,18-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 403.62 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9240625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).