3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide

C20H22N2S — CID 102310536

IUPAC3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide
SMILESCCSC(C/C(C#N)=N/CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-2-23-20(18-11-7-4-8-12-18)15-19(16-21)22-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-15H2,1H3/b22-19-
InChIKeyFRHQUWMHKVKGNO-QOCHGBHMSA-N
MW322.48 g/mol
LogP5.08
Rot. Bonds8

About 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide

3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide (PubChem CID 102310536) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide.

Molecular Properties

Compound Name3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide
PubChem CID102310536
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide
SMILESCCSC(C/C(C#N)=N/CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-2-23-20(18-11-7-4-8-12-18)15-19(16-21)22-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-15H2,1H3/b22-19-
InChIKeyFRHQUWMHKVKGNO-QOCHGBHMSA-N
XLogP5.08
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide?
The IUPAC name of 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide (CID 102310536) is 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide.
What is the SMILES notation for 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide?
The canonical SMILES for 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide is CCSC(C/C(C#N)=N/CCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide?
The InChIKey is FRHQUWMHKVKGNO-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H22N2S/c1-2-23-20(18-11-7-4-8-12-18)15-19(16-21)22-14-13-17-9-5-3-6-10-17/h3-12,20H,2,13-15H2,1H3/b22-19-.
What are the key properties of 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide?
3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide has a molecular weight of 322.48 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-phenyl-N-(2-phenylethyl)propanimidoyl cyanide is sourced from PubChem (CID 102310536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).