[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate

C18H14N2OS — CID 101071326

IUPAC[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate
SMILESCOc1ccc(Nc2ccc(SC#N)c3ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-21-14-8-6-13(7-9-14)20-17-10-11-18(22-12-19)16-5-3-2-4-15(16)17/h2-11,20H,1H3
InChIKeyHTEQCPPCJDZDSX-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.17
Rot. Bonds4

About [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate

[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate (PubChem CID 101071326) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate.

Molecular Properties

Compound Name[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate
PubChem CID101071326
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC Name[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate
SMILESCOc1ccc(Nc2ccc(SC#N)c3ccccc23)cc1
InChIInChI=1S/C18H14N2OS/c1-21-14-8-6-13(7-9-14)20-17-10-11-18(22-12-19)16-5-3-2-4-15(16)17/h2-11,20H,1H3
InChIKeyHTEQCPPCJDZDSX-UHFFFAOYSA-N
XLogP5.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate?
The IUPAC name of [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate (CID 101071326) is [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate.
What is the SMILES notation for [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate?
The canonical SMILES for [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate is COc1ccc(Nc2ccc(SC#N)c3ccccc23)cc1.
What is the InChIKey of [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate?
The InChIKey is HTEQCPPCJDZDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-21-14-8-6-13(7-9-14)20-17-10-11-18(22-12-19)16-5-3-2-4-15(16)17/h2-11,20H,1H3.
What are the key properties of [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate?
[4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate has a molecular weight of 306.39 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyanilino)naphthalen-1-yl] thiocyanate is sourced from PubChem (CID 101071326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).