[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide

C15H14N2O2S — CID 139088908

IUPAC[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1ccc([S@@](=O)(Cc2ccccc2)=NC#N)cc1
InChIInChI=1S/C15H14N2O2S/c1-19-14-7-9-15(10-8-14)20(18,17-12-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/t20-/m0/s1
InChIKeyUBLYVDAMBJGDEH-FQEVSTJZSA-N
MW286.36 g/mol
LogP3.20
Rot. Bonds4

About [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide

[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 139088908) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide
PubChem CID139088908
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide
SMILESCOc1ccc([S@@](=O)(Cc2ccccc2)=NC#N)cc1
InChIInChI=1S/C15H14N2O2S/c1-19-14-7-9-15(10-8-14)20(18,17-12-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/t20-/m0/s1
InChIKeyUBLYVDAMBJGDEH-FQEVSTJZSA-N
XLogP3.20
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide (CID 139088908) is [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide is COc1ccc([S@@](=O)(Cc2ccccc2)=NC#N)cc1.
What is the InChIKey of [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is UBLYVDAMBJGDEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-19-14-7-9-15(10-8-14)20(18,17-12-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/t20-/m0/s1.
What are the key properties of [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide?
[benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 286.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-(4-methoxyphenyl)-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 139088908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).