N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide

C22H18N2OS2 — CID 90237652

IUPACN-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide
SMILESCSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H18N2OS2/c1-26-20-11-7-17(8-12-20)15-27-21-4-2-3-18(13-21)22(25)24-19-9-5-16(14-23)6-10-19/h2-13H,15H2,1H3,(H,24,25)
InChIKeyAQTFYIZFSUADOP-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.82
Rot. Bonds6

About N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide

N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide (PubChem CID 90237652) has the molecular formula C22H18N2OS2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide
PubChem CID90237652
Molecular FormulaC22H18N2OS2
Molecular Weight390.53 g/mol
Exact Mass390.09
IUPAC NameN-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide
SMILESCSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C22H18N2OS2/c1-26-20-11-7-17(8-12-20)15-27-21-4-2-3-18(13-21)22(25)24-19-9-5-16(14-23)6-10-19/h2-13H,15H2,1H3,(H,24,25)
InChIKeyAQTFYIZFSUADOP-UHFFFAOYSA-N
XLogP5.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1471753
2-cyano-N-(3-methylphenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-enamide
CID 2361818
N-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]acetamide
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4-methyl-N-{1-{[(3-methylphenyl)amino]carbonyl}-2-[4-(methylthio)phenyl]vinyl}benzamide
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N-(4-{3-[4-(methylthio)phenyl]acryloyl}phenyl)-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide?
The IUPAC name of N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide (CID 90237652) is N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide?
The canonical SMILES for N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide is CSc1ccc(CSc2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide?
The InChIKey is AQTFYIZFSUADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS2/c1-26-20-11-7-17(8-12-20)15-27-21-4-2-3-18(13-21)22(25)24-19-9-5-16(14-23)6-10-19/h2-13H,15H2,1H3,(H,24,25).
What are the key properties of N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide?
N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide has a molecular weight of 390.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]benzamide is sourced from PubChem (CID 90237652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).