2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide

C21H25N3OS — CID 112759750

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C21H25N3OS/c1-3-24(4-2)14-13-23-21(25)19-7-5-6-8-20(19)26-16-18-11-9-17(15-22)10-12-18/h5-12H,3-4,13-14,16H2,1-2H3,(H,23,25)
InChIKeyQQSWSSGXRDIMNY-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.92
Rot. Bonds9

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 112759750) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID112759750
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C21H25N3OS/c1-3-24(4-2)14-13-23-21(25)19-7-5-6-8-20(19)26-16-18-11-9-17(15-22)10-12-18/h5-12H,3-4,13-14,16H2,1-2H3,(H,23,25)
InChIKeyQQSWSSGXRDIMNY-UHFFFAOYSA-N
XLogP3.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 112792249
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 112827242
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759044

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide (CID 112759750) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is QQSWSSGXRDIMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-3-24(4-2)14-13-23-21(25)19-7-5-6-8-20(19)26-16-18-11-9-17(15-22)10-12-18/h5-12H,3-4,13-14,16H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 112759750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).