N-butyl-2-(2-cyanophenyl)sulfanylbenzamide

C18H18N2OS — CID 36711444

IUPACN-butyl-2-(2-cyanophenyl)sulfanylbenzamide
SMILESCCCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C18H18N2OS/c1-2-3-12-20-18(21)15-9-5-7-11-17(15)22-16-10-6-4-8-14(16)13-19/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyVJHMEPWOXYEKAI-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.24
Rot. Bonds6

About N-butyl-2-(2-cyanophenyl)sulfanylbenzamide

N-butyl-2-(2-cyanophenyl)sulfanylbenzamide (PubChem CID 36711444) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-butyl-2-(2-cyanophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-butyl-2-(2-cyanophenyl)sulfanylbenzamide
PubChem CID36711444
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-butyl-2-(2-cyanophenyl)sulfanylbenzamide
SMILESCCCCNC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C18H18N2OS/c1-2-3-12-20-18(21)15-9-5-7-11-17(15)22-16-10-6-4-8-14(16)13-19/h4-11H,2-3,12H2,1H3,(H,20,21)
InChIKeyVJHMEPWOXYEKAI-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanophenyl)sulfanyl-N-(3-phenylsulfanylpropyl)benzamide
CID 38769783
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
2-(2-cyanophenyl)sulfanyl-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55742348
N-[(2S)-butan-2-yl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 93241968
2-(2-cyanophenyl)sulfanyl-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 33091613
N-[4-(4-chloroanilino)-4-oxobutyl]-2-(2-cyanophenyl)sulfanylbenzamide
CID 55982884
2-(2-cyanophenyl)sulfanyl-N-(3-indol-1-ylpropyl)benzamide
CID 55527545
N-butyl-2-methylsulfanylbenzamide
CID 59510338
2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
CID 2195049
2-(2-cyanophenyl)sulfanyl-N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]benzamide
CID 60545040
N-butyl-2-prop-1-ynylbenzamide
CID 15438687
2-(2-cyanophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 1313353

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-cyanophenyl)sulfanylbenzamide?
The IUPAC name of N-butyl-2-(2-cyanophenyl)sulfanylbenzamide (CID 36711444) is N-butyl-2-(2-cyanophenyl)sulfanylbenzamide.
What is the SMILES notation for N-butyl-2-(2-cyanophenyl)sulfanylbenzamide?
The canonical SMILES for N-butyl-2-(2-cyanophenyl)sulfanylbenzamide is CCCCNC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of N-butyl-2-(2-cyanophenyl)sulfanylbenzamide?
The InChIKey is VJHMEPWOXYEKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-3-12-20-18(21)15-9-5-7-11-17(15)22-16-10-6-4-8-14(16)13-19/h4-11H,2-3,12H2,1H3,(H,20,21).
What are the key properties of N-butyl-2-(2-cyanophenyl)sulfanylbenzamide?
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-cyanophenyl)sulfanylbenzamide is sourced from PubChem (CID 36711444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).