(4-amino-3-methylphenyl) thiocyanate

C8H8N2S — CID 4644030

IUPAC(4-amino-3-methylphenyl) thiocyanate
SMILESCc1cc(SC#N)ccc1N
InChIInChI=1S/C8H8N2S/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4H,10H2,1H3
InChIKeyRCBONENBHJLSHJ-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.15
Rot. Bonds1

About (4-amino-3-methylphenyl) thiocyanate

(4-amino-3-methylphenyl) thiocyanate (PubChem CID 4644030) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is (4-amino-3-methylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-methylphenyl) thiocyanate
PubChem CID4644030
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name(4-amino-3-methylphenyl) thiocyanate
SMILESCc1cc(SC#N)ccc1N
InChIInChI=1S/C8H8N2S/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4H,10H2,1H3
InChIKeyRCBONENBHJLSHJ-UHFFFAOYSA-N
XLogP2.15
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-methylphenyl) thiocyanate?
The IUPAC name of (4-amino-3-methylphenyl) thiocyanate (CID 4644030) is (4-amino-3-methylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-methylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3-methylphenyl) thiocyanate is Cc1cc(SC#N)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl) thiocyanate?
The InChIKey is RCBONENBHJLSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-6-4-7(11-5-9)2-3-8(6)10/h2-4H,10H2,1H3.
What are the key properties of (4-amino-3-methylphenyl) thiocyanate?
(4-amino-3-methylphenyl) thiocyanate has a molecular weight of 164.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl) thiocyanate is sourced from PubChem (CID 4644030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).