1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea

C22H35N4O2S+ — CID 4062179

IUPAC1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-5-4-6-18(2)21(17)23-22(29)26(12-11-24-13-15-28-16-14-24)20-7-9-25(10-8-20)19(3)27/h4-6,20H,7-16H2,1-3H3,(H,23,29)/p+1
InChIKeyIENCJDZJPPSZBN-UHFFFAOYSA-O
MW419.62 g/mol
LogP1.23
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea

1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 4062179) has the molecular formula C22H35N4O2S+ and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID4062179
Molecular FormulaC22H35N4O2S+
Molecular Weight419.62 g/mol
Exact Mass419.25
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-5-4-6-18(2)21(17)23-22(29)26(12-11-24-13-15-28-16-14-24)20-7-9-25(10-8-20)19(3)27/h4-6,20H,7-16H2,1-3H3,(H,23,29)/p+1
InChIKeyIENCJDZJPPSZBN-UHFFFAOYSA-O
XLogP1.23
TPSA49.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 51.23
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

1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4533939
1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4062174
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)oxamide
CID 2291522
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
CID 4230778
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 4062179) is 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea is CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is IENCJDZJPPSZBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N4O2S/c1-17-5-4-6-18(2)21(17)23-22(29)26(12-11-24-13-15-28-16-14-24)20-7-9-25(10-8-20)19(3)27/h4-6,20H,7-16H2,1-3H3,(H,23,29)/p+1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 419.62 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 4062179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).