ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate

C21H33N3O2S — CID 133216774

IUPACethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CC(C)CC(C)C2)c(C)c1
InChIInChI=1S/C21H33N3O2S/c1-5-26-20(25)18-7-8-19(17(4)12-18)23-21(27)22-9-6-10-24-13-15(2)11-16(3)14-24/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,27)
InChIKeyAXJDMNZIWBKERS-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.83
Rot. Bonds7

About ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate

ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate (PubChem CID 133216774) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
PubChem CID133216774
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2CC(C)CC(C)C2)c(C)c1
InChIInChI=1S/C21H33N3O2S/c1-5-26-20(25)18-7-8-19(17(4)12-18)23-21(27)22-9-6-10-24-13-15(2)11-16(3)14-24/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,27)
InChIKeyAXJDMNZIWBKERS-UHFFFAOYSA-N
XLogP3.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 125047850
ethyl 3-[3-[(2S)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 100686658
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate (CID 133216774) is ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCCCN2CC(C)CC(C)C2)c(C)c1.
What is the InChIKey of ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is AXJDMNZIWBKERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-5-26-20(25)18-7-8-19(17(4)12-18)23-21(27)22-9-6-10-24-13-15(2)11-16(3)14-24/h7-8,12,15-16H,5-6,9-11,13-14H2,1-4H3,(H2,22,23,27).
What are the key properties of ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 391.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 133216774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).