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

C21H22N2OS — CID 1260894

IUPAC2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
SMILESCC1CCN(C(=S)c2ccc(OCc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-23(13-11-16)21(25)17-6-8-20(9-7-17)24-15-19-5-3-2-4-18(19)14-22/h2-9,16H,10-13,15H2,1H3
InChIKeyNLQMCDKLZMOSJI-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.54
Rot. Bonds4

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

2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile (PubChem CID 1260894) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
PubChem CID1260894
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
SMILESCC1CCN(C(=S)c2ccc(OCc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C21H22N2OS/c1-16-10-12-23(13-11-16)21(25)17-6-8-20(9-7-17)24-15-19-5-3-2-4-18(19)14-22/h2-9,16H,10-13,15H2,1H3
InChIKeyNLQMCDKLZMOSJI-UHFFFAOYSA-N
XLogP4.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.54
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

2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917
[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 1229325
2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185658
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
CID 86835841
N-[4-[(2-cyanophenyl)methoxy]phenyl]cyclopropanecarboxamide
CID 60522164
2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 111561741
2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126241226
2-[[4-(4-pyridin-4-ylpiperazin-1-yl)phenoxy]methyl]benzonitrile
CID 67626629
2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
CID 115753079
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile (CID 1260894) is 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile is CC1CCN(C(=S)c2ccc(OCc3ccccc3C#N)cc2)CC1.
What is the InChIKey of 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
The InChIKey is NLQMCDKLZMOSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-16-10-12-23(13-11-16)21(25)17-6-8-20(9-7-17)24-15-19-5-3-2-4-18(19)14-22/h2-9,16H,10-13,15H2,1H3.
What are the key properties of 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile?
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile has a molecular weight of 350.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 1260894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).