ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate

C21H33N3O2S — CID 17066026

IUPACethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H33N3O2S/c1-6-26-18(25)15-24(14-16-10-8-7-9-11-16)19(27)22-17-12-20(2,3)23-21(4,5)13-17/h7-11,17,23H,6,12-15H2,1-5H3,(H,22,27)
InChIKeyRZEHNBWJQSBLFE-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate

ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate (PubChem CID 17066026) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
PubChem CID17066026
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Nameethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C21H33N3O2S/c1-6-26-18(25)15-24(14-16-10-8-7-9-11-16)19(27)22-17-12-20(2,3)23-21(4,5)13-17/h7-11,17,23H,6,12-15H2,1-5H3,(H,22,27)
InChIKeyRZEHNBWJQSBLFE-UHFFFAOYSA-N
XLogP3.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066055
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065882
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
CID 3852659
1-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066000
ethyl 2-[azetidine-2-carbonyl(benzyl)amino]acetate
CID 166245749
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate (CID 17066026) is ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate?
The InChIKey is RZEHNBWJQSBLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-6-26-18(25)15-24(14-16-10-8-7-9-11-16)19(27)22-17-12-20(2,3)23-21(4,5)13-17/h7-11,17,23H,6,12-15H2,1-5H3,(H,22,27).
What are the key properties of ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate?
ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate has a molecular weight of 391.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate is sourced from PubChem (CID 17066026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).