(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate

C17H14N2OS — CID 135035463

IUPAC(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(CSC#N)(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2OS/c1-19-15-10-6-5-9-14(15)17(16(19)20,11-21-12-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyDXZNOXRVFXKRJU-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.16
Rot. Bonds3

About (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate

(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate (PubChem CID 135035463) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate.

Molecular Properties

Compound Name(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
PubChem CID135035463
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
SMILESCN1C(=O)C(CSC#N)(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H14N2OS/c1-19-15-10-6-5-9-14(15)17(16(19)20,11-21-12-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyDXZNOXRVFXKRJU-UHFFFAOYSA-N
XLogP3.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.16
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-2-oxo-3-phenylindol-3-yl)methyl thiocyanate?
The IUPAC name of (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate (CID 135035463) is (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate.
What is the SMILES notation for (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate?
The canonical SMILES for (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate is CN1C(=O)C(CSC#N)(c2ccccc2)c2ccccc21.
What is the InChIKey of (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate?
The InChIKey is DXZNOXRVFXKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-19-15-10-6-5-9-14(15)17(16(19)20,11-21-12-18)13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate?
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate has a molecular weight of 294.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate is sourced from PubChem (CID 135035463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).