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

C22H35N4O2S+ — CID 4533939

IUPAC1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-4-5-20(16-18(17)2)23-22(29)26(11-10-24-12-14-28-15-13-24)21-6-8-25(9-7-21)19(3)27/h4-5,16,21H,6-15H2,1-3H3,(H,23,29)/p+1
InChIKeyOMFRZALNWCKPNE-UHFFFAOYSA-O
MW419.62 g/mol
LogP1.23
Rot. Bonds5

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

1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 4533939) has the molecular formula C22H35N4O2S+ and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID4533939
Molecular FormulaC22H35N4O2S+
Molecular Weight419.62 g/mol
Exact Mass419.25
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-4-5-20(16-18(17)2)23-22(29)26(11-10-24-12-14-28-15-13-24)21-6-8-25(9-7-21)19(3)27/h4-5,16,21H,6-15H2,1-3H3,(H,23,29)/p+1
InChIKeyOMFRZALNWCKPNE-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-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4062179
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CID 3421987
N'-(3,4-dimethylphenyl)-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 2201388
1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4062174
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
CID 4230778
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
N-(3,4-dimethylphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 4742128
4-(4-acetylpiperazine-1-carbonyl)-N-(3,4-dimethylphenyl)cyclohexane-1-carboxamide
CID 109147715
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 4533939) is 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea is CC(=O)N1CCC(N(CC[NH+]2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is OMFRZALNWCKPNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N4O2S/c1-17-4-5-20(16-18(17)2)23-22(29)26(11-10-24-12-14-28-15-13-24)21-6-8-25(9-7-21)19(3)27/h4-5,16,21H,6-15H2,1-3H3,(H,23,29)/p+1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-(1-acetylpiperidin-4-yl)-3-(3,4-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-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 4533939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).