[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate

C17H14N2S — CID 127051750

IUPAC[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate
SMILESCc1ccc(-c2ccc3c(c2)c(SC#N)cn3C)cc1
InChIInChI=1S/C17H14N2S/c1-12-3-5-13(6-4-12)14-7-8-16-15(9-14)17(20-11-18)10-19(16)2/h3-10H,1-2H3
InChIKeyGBTPLMOMXRSSGX-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.73
Rot. Bonds2

About [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate

[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate (PubChem CID 127051750) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate
PubChem CID127051750
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate
SMILESCc1ccc(-c2ccc3c(c2)c(SC#N)cn3C)cc1
InChIInChI=1S/C17H14N2S/c1-12-3-5-13(6-4-12)14-7-8-16-15(9-14)17(20-11-18)10-19(16)2/h3-10H,1-2H3
InChIKeyGBTPLMOMXRSSGX-UHFFFAOYSA-N
XLogP4.73
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate?
The IUPAC name of [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate (CID 127051750) is [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate.
What is the SMILES notation for [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate?
The canonical SMILES for [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate is Cc1ccc(-c2ccc3c(c2)c(SC#N)cn3C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate?
The InChIKey is GBTPLMOMXRSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-12-3-5-13(6-4-12)14-7-8-16-15(9-14)17(20-11-18)10-19(16)2/h3-10H,1-2H3.
What are the key properties of [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate?
[1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate has a molecular weight of 278.38 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylphenyl)indol-3-yl] thiocyanate is sourced from PubChem (CID 127051750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).