3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile

C15H12N2OS — CID 71450021

IUPAC3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile
SMILESN#Cc1cccc(/C(CSc2ccccc2)=N/O)c1
InChIInChI=1S/C15H12N2OS/c16-10-12-5-4-6-13(9-12)15(17-18)11-19-14-7-2-1-3-8-14/h1-9,18H,11H2/b17-15+
InChIKeyHYZDAZHCHOYMFF-BMRADRMJSA-N
MW268.34 g/mol
LogP3.53
Rot. Bonds4

About 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile

3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile (PubChem CID 71450021) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile
PubChem CID71450021
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile
SMILESN#Cc1cccc(/C(CSc2ccccc2)=N/O)c1
InChIInChI=1S/C15H12N2OS/c16-10-12-5-4-6-13(9-12)15(17-18)11-19-14-7-2-1-3-8-14/h1-9,18H,11H2/b17-15+
InChIKeyHYZDAZHCHOYMFF-BMRADRMJSA-N
XLogP3.53
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile?
The IUPAC name of 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile (CID 71450021) is 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile?
The canonical SMILES for 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile is N#Cc1cccc(/C(CSc2ccccc2)=N/O)c1.
What is the InChIKey of 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile?
The InChIKey is HYZDAZHCHOYMFF-BMRADRMJSA-N. The full InChI is InChI=1S/C15H12N2OS/c16-10-12-5-4-6-13(9-12)15(17-18)11-19-14-7-2-1-3-8-14/h1-9,18H,11H2/b17-15+.
What are the key properties of 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile?
3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile is sourced from PubChem (CID 71450021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).