O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate

C19H22BrNO4S2 — CID 11213604

IUPACO-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)N(Cc1cc2c(cc1Br)OCO2)C1=CCCCC1
InChIInChI=1S/C19H22BrNO4S2/c1-2-23-19(26)27-11-18(22)21(14-6-4-3-5-7-14)10-13-8-16-17(9-15(13)20)25-12-24-16/h6,8-9H,2-5,7,10-12H2,1H3
InChIKeyXYOMNYAJOOKROD-UHFFFAOYSA-N
MW472.43 g/mol
LogP5.02
Rot. Bonds6

About O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate (PubChem CID 11213604) has the molecular formula C19H22BrNO4S2 and a molecular weight of 472.43 g/mol. Its IUPAC name is O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate
PubChem CID11213604
Molecular FormulaC19H22BrNO4S2
Molecular Weight472.43 g/mol
Exact Mass471.02
IUPAC NameO-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)N(Cc1cc2c(cc1Br)OCO2)C1=CCCCC1
InChIInChI=1S/C19H22BrNO4S2/c1-2-23-19(26)27-11-18(22)21(14-6-4-3-5-7-14)10-13-8-16-17(9-15(13)20)25-12-24-16/h6,8-9H,2-5,7,10-12H2,1H3
InChIKeyXYOMNYAJOOKROD-UHFFFAOYSA-N
XLogP5.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1,3-thiazolidin-4-one
CID 6616100
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 4194181
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-phenyl-1,3-thiazolidin-4-one
CID 4194182
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 4194184
2-(6-Bromo-2H-1,3-benzodioxol-5-YL)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 4194188
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
CID 4194189
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]acetamide
CID 6464028
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1,3-thiazolidin-4-one
CID 6616129
2-(5-Bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
CID 87150989
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-but-3-enylcarbamate
CID 51003145
3-(2-Bromo-4,5-dimethoxybenzyl)thiazolidine-2,4-dione
CID 86065713
2-(2-Bromo-4,5-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3754333

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate (CID 11213604) is O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)N(Cc1cc2c(cc1Br)OCO2)C1=CCCCC1.
What is the InChIKey of O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is XYOMNYAJOOKROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S2/c1-2-23-19(26)27-11-18(22)21(14-6-4-3-5-7-14)10-13-8-16-17(9-15(13)20)25-12-24-16/h6,8-9H,2-5,7,10-12H2,1H3.
What are the key properties of O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 472.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-[(6-bromo-1,3-benzodioxol-5-yl)methyl-(cyclohexen-1-yl)amino]-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 11213604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).