[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate

C10H12N2OS — CID 14801185

IUPAC[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate
SMILESCOCc1c(SC#N)ccc(N)c1C
InChIInChI=1S/C10H12N2OS/c1-7-8(5-13-2)10(14-6-11)4-3-9(7)12/h3-4H,5,12H2,1-2H3
InChIKeyJHINUXWJKCFXLQ-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.30
Rot. Bonds3

About [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate

[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate (PubChem CID 14801185) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate
PubChem CID14801185
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate
SMILESCOCc1c(SC#N)ccc(N)c1C
InChIInChI=1S/C10H12N2OS/c1-7-8(5-13-2)10(14-6-11)4-3-9(7)12/h3-4H,5,12H2,1-2H3
InChIKeyJHINUXWJKCFXLQ-UHFFFAOYSA-N
XLogP2.30
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate?
The IUPAC name of [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate (CID 14801185) is [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate is COCc1c(SC#N)ccc(N)c1C.
What is the InChIKey of [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate?
The InChIKey is JHINUXWJKCFXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7-8(5-13-2)10(14-6-11)4-3-9(7)12/h3-4H,5,12H2,1-2H3.
What are the key properties of [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate?
[4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate has a molecular weight of 208.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(methoxymethyl)-3-methylphenyl] thiocyanate is sourced from PubChem (CID 14801185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).