[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate

C12H14N2OS — CID 143526935

IUPAC[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate
SMILESC=CCN(C)c1cc(SC#N)ccc1OC
InChIInChI=1S/C12H14N2OS/c1-4-7-14(2)11-8-10(16-9-13)5-6-12(11)15-3/h4-6,8H,1,7H2,2-3H3
InChIKeyQMWSIIOPKXJXMU-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.89
Rot. Bonds5

About [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate

[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate (PubChem CID 143526935) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate
PubChem CID143526935
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate
SMILESC=CCN(C)c1cc(SC#N)ccc1OC
InChIInChI=1S/C12H14N2OS/c1-4-7-14(2)11-8-10(16-9-13)5-6-12(11)15-3/h4-6,8H,1,7H2,2-3H3
InChIKeyQMWSIIOPKXJXMU-UHFFFAOYSA-N
XLogP2.89
TPSA36.26 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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate?
The IUPAC name of [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate (CID 143526935) is [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate.
What is the SMILES notation for [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate?
The canonical SMILES for [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate is C=CCN(C)c1cc(SC#N)ccc1OC.
What is the InChIKey of [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate?
The InChIKey is QMWSIIOPKXJXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-4-7-14(2)11-8-10(16-9-13)5-6-12(11)15-3/h4-6,8H,1,7H2,2-3H3.
What are the key properties of [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate?
[4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate has a molecular weight of 234.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-[methyl(prop-2-enyl)amino]phenyl] thiocyanate is sourced from PubChem (CID 143526935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).