[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate

C20H22N2O2S — CID 23823839

IUPAC[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate
SMILESCOc1cc(/C=N/c2ccc(SC#N)cc2)ccc1OCCC(C)C
InChIInChI=1S/C20H22N2O2S/c1-15(2)10-11-24-19-9-4-16(12-20(19)23-3)13-22-17-5-7-18(8-6-17)25-14-21/h4-9,12-13,15H,10-11H2,1-3H3/b22-13+
InChIKeyWQDKVEHSRFVOPO-LPYMAVHISA-N
MW354.48 g/mol
LogP5.44
Rot. Bonds8

About [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate

[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate (PubChem CID 23823839) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate
PubChem CID23823839
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate
SMILESCOc1cc(/C=N/c2ccc(SC#N)cc2)ccc1OCCC(C)C
InChIInChI=1S/C20H22N2O2S/c1-15(2)10-11-24-19-9-4-16(12-20(19)23-3)13-22-17-5-7-18(8-6-17)25-14-21/h4-9,12-13,15H,10-11H2,1-3H3/b22-13+
InChIKeyWQDKVEHSRFVOPO-LPYMAVHISA-N
XLogP5.44
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]methanimine
CID 23966713
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
CID 23875814
N-[(Z)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 9074141
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]urea
CID 2588719
1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 964993
1-methoxy-2-(3-methylbutoxy)-4-methylsulfanylbenzene
CID 91656797
1-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126218213
3,4,5-triethoxy-N-[(E)-[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 16556056
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
2-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135510184

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate (CID 23823839) is [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate is COc1cc(/C=N/c2ccc(SC#N)cc2)ccc1OCCC(C)C.
What is the InChIKey of [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate?
The InChIKey is WQDKVEHSRFVOPO-LPYMAVHISA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15(2)10-11-24-19-9-4-16(12-20(19)23-3)13-22-17-5-7-18(8-6-17)25-14-21/h4-9,12-13,15H,10-11H2,1-3H3/b22-13+.
What are the key properties of [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate?
[4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate has a molecular weight of 354.48 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 23823839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).