2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile

C20H20N2O2S — CID 4264346

IUPAC2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C20H20N2O2S/c1-23-19-12-15(20(25)22-10-4-5-11-22)8-9-18(19)24-14-17-7-3-2-6-16(17)13-21/h2-3,6-9,12H,4-5,10-11,14H2,1H3
InChIKeyPXIPEVNQKOTWHX-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.92
Rot. Bonds5

About 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile

2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile (PubChem CID 4264346) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
PubChem CID4264346
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1C#N
InChIInChI=1S/C20H20N2O2S/c1-23-19-12-15(20(25)22-10-4-5-11-22)8-9-18(19)24-14-17-7-3-2-6-16(17)13-21/h2-3,6-9,12H,4-5,10-11,14H2,1H3
InChIKeyPXIPEVNQKOTWHX-UHFFFAOYSA-N
XLogP3.92
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.92
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

azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
2-[(4-amino-2-methoxyphenoxy)methyl]benzonitrile
CID 62110948
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 63366594
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
2-[4-[4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456470
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 2600506
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile (CID 4264346) is 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile is COc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The InChIKey is PXIPEVNQKOTWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-23-19-12-15(20(25)22-10-4-5-11-22)8-9-18(19)24-14-17-7-3-2-6-16(17)13-21/h2-3,6-9,12H,4-5,10-11,14H2,1H3.
What are the key properties of 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile has a molecular weight of 352.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 4264346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).