[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

C18H16Br2ClNO2S — CID 126378097

IUPAC[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESS=C(c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)N1CCOCC1
InChIInChI=1S/C18H16Br2ClNO2S/c19-14-9-13(18(25)22-5-7-23-8-6-22)10-15(20)17(14)24-11-12-3-1-2-4-16(12)21/h1-4,9-10H,5-8,11H2
InChIKeyWQOAONJUQSILLC-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.45
Rot. Bonds4

About [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione

[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (PubChem CID 126378097) has the molecular formula C18H16Br2ClNO2S and a molecular weight of 505.66 g/mol. Its IUPAC name is [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
PubChem CID126378097
Molecular FormulaC18H16Br2ClNO2S
Molecular Weight505.66 g/mol
Exact Mass502.90
IUPAC Name[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
SMILESS=C(c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)N1CCOCC1
InChIInChI=1S/C18H16Br2ClNO2S/c19-14-9-13(18(25)22-5-7-23-8-6-22)10-15(20)17(14)24-11-12-3-1-2-4-16(12)21/h1-4,9-10H,5-8,11H2
InChIKeyWQOAONJUQSILLC-UHFFFAOYSA-N
XLogP5.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.45
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

[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione
CID 5216829
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 3319940
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372128
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124665853
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
[2-bromo-6-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 2,4-dichlorobenzoate
CID 1368569
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione (CID 126378097) is [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is S=C(c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)N1CCOCC1.
What is the InChIKey of [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
The InChIKey is WQOAONJUQSILLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2ClNO2S/c19-14-9-13(18(25)22-5-7-23-8-6-22)10-15(20)17(14)24-11-12-3-1-2-4-16(12)21/h1-4,9-10H,5-8,11H2.
What are the key properties of [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione?
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione has a molecular weight of 505.66 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 126378097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).