2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile

C19H16Cl2N2O2S — CID 3881798

IUPAC2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCOCC2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c20-16-9-15(19(26)23-5-7-24-8-6-23)10-17(21)18(16)25-12-14-4-2-1-3-13(14)11-22/h1-4,9-10H,5-8,12H2
InChIKeyXSVBRGJJSNKTLX-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.45
Rot. Bonds4

About 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile

2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile (PubChem CID 3881798) has the molecular formula C19H16Cl2N2O2S and a molecular weight of 407.32 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
PubChem CID3881798
Molecular FormulaC19H16Cl2N2O2S
Molecular Weight407.32 g/mol
Exact Mass406.03
IUPAC Name2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCOCC2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O2S/c20-16-9-15(19(26)23-5-7-24-8-6-23)10-17(21)18(16)25-12-14-4-2-1-3-13(14)11-22/h1-4,9-10H,5-8,12H2
InChIKeyXSVBRGJJSNKTLX-UHFFFAOYSA-N
XLogP4.45
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.45
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-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
CID 3496942
[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 126378097
[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 1261044
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[[2,6-dibromo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126135318
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-morpholin-4-ylmethanethione
CID 5216829
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile (CID 3881798) is 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCOCC2)cc1Cl.
What is the InChIKey of 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile?
The InChIKey is XSVBRGJJSNKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2S/c20-16-9-15(19(26)23-5-7-24-8-6-23)10-17(21)18(16)25-12-14-4-2-1-3-13(14)11-22/h1-4,9-10H,5-8,12H2.
What are the key properties of 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile?
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile has a molecular weight of 407.32 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3881798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).