[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione

C20H20BrCl2NO2S — CID 4214217

IUPAC[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2NO2S/c1-2-25-18-10-14(20(27)24-7-3-4-8-24)9-16(21)19(18)26-12-13-5-6-15(22)11-17(13)23/h5-6,9-11H,2-4,7-8,12H2,1H3
InChIKeyKHLDPHINZRQWKZ-UHFFFAOYSA-N
MW489.26 g/mol
LogP6.50
Rot. Bonds6

About [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione

[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 4214217) has the molecular formula C20H20BrCl2NO2S and a molecular weight of 489.26 g/mol. Its IUPAC name is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
PubChem CID4214217
Molecular FormulaC20H20BrCl2NO2S
Molecular Weight489.26 g/mol
Exact Mass486.98
IUPAC Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
SMILESCCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20BrCl2NO2S/c1-2-25-18-10-14(20(27)24-7-3-4-8-24)9-16(21)19(18)26-12-13-5-6-15(22)11-17(13)23/h5-6,9-11H,2-4,7-8,12H2,1H3
InChIKeyKHLDPHINZRQWKZ-UHFFFAOYSA-N
XLogP6.50
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.26
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 3319940
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
CID 2200478
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione (CID 4214217) is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione is CCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is KHLDPHINZRQWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2NO2S/c1-2-25-18-10-14(20(27)24-7-3-4-8-24)9-16(21)19(18)26-12-13-5-6-15(22)11-17(13)23/h5-6,9-11H,2-4,7-8,12H2,1H3.
What are the key properties of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione?
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 489.26 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 4214217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).