ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate

C21H33N3O2S — CID 125047850

IUPACethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCCN2CCCC[C@H]2CC)c1
InChIInChI=1S/C21H33N3O2S/c1-4-18-9-6-7-13-24(18)14-8-12-22-21(27)23-19-15-17(11-10-16(19)3)20(25)26-5-2/h10-11,15,18H,4-9,12-14H2,1-3H3,(H2,22,23,27)/t18-/m1/s1
InChIKeyBPZLRJJLVIASQI-GOSISDBHSA-N
MW391.58 g/mol
LogP4.11
Rot. Bonds8

About ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate

ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate (PubChem CID 125047850) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
PubChem CID125047850
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Nameethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCCN2CCCC[C@H]2CC)c1
InChIInChI=1S/C21H33N3O2S/c1-4-18-9-6-7-13-24(18)14-8-12-22-21(27)23-19-15-17(11-10-16(19)3)20(25)26-5-2/h10-11,15,18H,4-9,12-14H2,1-3H3,(H2,22,23,27)/t18-/m1/s1
InChIKeyBPZLRJJLVIASQI-GOSISDBHSA-N
XLogP4.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.11
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 3-[3-[(2S)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate
CID 100686658
1-(3,4-dimethylphenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100685707
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(2-fluorophenyl)thiourea
CID 100686060
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100686822
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590
1-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100686796
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate (CID 125047850) is ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCCCN2CCCC[C@H]2CC)c1.
What is the InChIKey of ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is BPZLRJJLVIASQI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-4-18-9-6-7-13-24(18)14-8-12-22-21(27)23-19-15-17(11-10-16(19)3)20(25)26-5-2/h10-11,15,18H,4-9,12-14H2,1-3H3,(H2,22,23,27)/t18-/m1/s1.
What are the key properties of ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 391.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2R)-2-ethylpiperidin-1-yl]propylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 125047850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).