[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate

C12H14N2OS — CID 11458975

IUPAC[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
SMILESCOc1ccc(CN2CC2CSC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-15-12-4-2-10(3-5-12)6-14-7-11(14)8-16-9-13/h2-5,11H,6-8H2,1H3
InChIKeyPSNUUCZHNNJFMV-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.09
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate

[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate (PubChem CID 11458975) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
PubChem CID11458975
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate
SMILESCOc1ccc(CN2CC2CSC#N)cc1
InChIInChI=1S/C12H14N2OS/c1-15-12-4-2-10(3-5-12)6-14-7-11(14)8-16-9-13/h2-5,11H,6-8H2,1H3
InChIKeyPSNUUCZHNNJFMV-UHFFFAOYSA-N
XLogP2.09
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(4-methoxyphenyl)methyl]-2-[[[(2R)-1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyldisulfanyl]methyl]aziridine
CID 101363840
5-ethyl-1-[(4-methoxyphenyl)methyl]-2-propylpiperazine
CID 64842896
(2R,4R)-4-tert-butyl-2-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 15503449
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
1-[(4R)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-4-yl]ethanol
CID 174942752
[(3R)-4-[(4-methoxyphenyl)methyl]morpholin-3-yl]methanol
CID 163376784
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
2-ethyl-1-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine
CID 64848535
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate (CID 11458975) is [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate is COc1ccc(CN2CC2CSC#N)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate?
The InChIKey is PSNUUCZHNNJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-15-12-4-2-10(3-5-12)6-14-7-11(14)8-16-9-13/h2-5,11H,6-8H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate?
[1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate has a molecular weight of 234.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]aziridin-2-yl]methyl thiocyanate is sourced from PubChem (CID 11458975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).