[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione

C19H19BrClNO3S — CID 5216829

IUPAC[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C19H19BrClNO3S/c1-23-17-10-14(19(26)22-6-8-24-9-7-22)15(20)11-18(17)25-12-13-4-2-3-5-16(13)21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyMRGNPNLKOSDIAT-UHFFFAOYSA-N
MW456.79 g/mol
LogP4.70
Rot. Bonds5

About [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione

[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione (PubChem CID 5216829) has the molecular formula C19H19BrClNO3S and a molecular weight of 456.79 g/mol. Its IUPAC name is [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione
PubChem CID5216829
Molecular FormulaC19H19BrClNO3S
Molecular Weight456.79 g/mol
Exact Mass455.00
IUPAC Name[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione
SMILESCOc1cc(C(=S)N2CCOCC2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C19H19BrClNO3S/c1-23-17-10-14(19(26)22-6-8-24-9-7-22)15(20)11-18(17)25-12-13-4-2-3-5-16(13)21/h2-5,10-11H,6-9,12H2,1H3
InChIKeyMRGNPNLKOSDIAT-UHFFFAOYSA-N
XLogP4.70
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.79
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126130413
2-amino-5-[(2-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 43380062
morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanethione
CID 23961778
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dichloroaniline
CID 66544823
[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-(4-methylpiperidin-1-yl)methanethione
CID 126372216
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dichloroaniline
CID 66544818

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione?
The IUPAC name of [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione (CID 5216829) is [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione.
What is the SMILES notation for [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione?
The canonical SMILES for [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione is COc1cc(C(=S)N2CCOCC2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione?
The InChIKey is MRGNPNLKOSDIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO3S/c1-23-17-10-14(19(26)22-6-8-24-9-7-22)15(20)11-18(17)25-12-13-4-2-3-5-16(13)21/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione?
[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione has a molecular weight of 456.79 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione is sourced from PubChem (CID 5216829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).