2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide

C18H18N2OS — CID 30878901

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C18H18N2OS/c1-2-11-20-18(21)16-5-3-4-6-17(16)22-13-15-9-7-14(12-19)8-10-15/h3-10H,2,11,13H2,1H3,(H,20,21)
InChIKeyDVTPWTZFCKROEI-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.99
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide (PubChem CID 30878901) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
PubChem CID30878901
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C18H18N2OS/c1-2-11-20-18(21)16-5-3-4-6-17(16)22-13-15-9-7-14(12-19)8-10-15/h3-10H,2,11,13H2,1H3,(H,20,21)
InChIKeyDVTPWTZFCKROEI-UHFFFAOYSA-N
XLogP3.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 112792249
[2-(propylcarbamoyl)phenyl] thiocyanate
CID 13349304
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
2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 112827242

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide (CID 30878901) is 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide is CCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide?
The InChIKey is DVTPWTZFCKROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-11-20-18(21)16-5-3-4-6-17(16)22-13-15-9-7-14(12-19)8-10-15/h3-10H,2,11,13H2,1H3,(H,20,21).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide is sourced from PubChem (CID 30878901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).