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

C19H18BrCl2NO2S — CID 3319940

IUPAC[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18BrCl2NO2S/c1-24-17-9-13(19(26)23-6-2-3-7-23)8-15(20)18(17)25-11-12-4-5-14(21)10-16(12)22/h4-5,8-10H,2-3,6-7,11H2,1H3
InChIKeyQTSQLUMEWYLUIC-UHFFFAOYSA-N
MW475.24 g/mol
LogP6.11
Rot. Bonds5

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

[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 3319940) has the molecular formula C19H18BrCl2NO2S and a molecular weight of 475.24 g/mol. Its IUPAC name is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
PubChem CID3319940
Molecular FormulaC19H18BrCl2NO2S
Molecular Weight475.24 g/mol
Exact Mass472.96
IUPAC Name[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
SMILESCOc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H18BrCl2NO2S/c1-24-17-9-13(19(26)23-6-2-3-7-23)8-15(20)18(17)25-11-12-4-5-14(21)10-16(12)22/h4-5,8-10H,2-3,6-7,11H2,1H3
InChIKeyQTSQLUMEWYLUIC-UHFFFAOYSA-N
XLogP6.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.24
LogP ≤ 56.11
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-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91685179
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
(1R,2R,6S,7R)-4-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98160765
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione (CID 3319940) is [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione is COc1cc(C(=S)N2CCCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is QTSQLUMEWYLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2NO2S/c1-24-17-9-13(19(26)23-6-2-3-7-23)8-15(20)18(17)25-11-12-4-5-14(21)10-16(12)22/h4-5,8-10H,2-3,6-7,11H2,1H3.
What are the key properties of [3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione?
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 475.24 g/mol, XLogP of 6.11, 5 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-methoxyphenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 3319940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).