N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide

C14H18N2OS — CID 79215618

IUPACN-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
SMILESCCC(C#N)(CC)NC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-14(5-2,10-15)16-13(17)11-6-8-12(18-3)9-7-11/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyWZTXPAGBIXPLKM-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.22
Rot. Bonds5

About N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide

N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide (PubChem CID 79215618) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
PubChem CID79215618
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
SMILESCCC(C#N)(CC)NC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-14(5-2,10-15)16-13(17)11-6-8-12(18-3)9-7-11/h6-9H,4-5H2,1-3H3,(H,16,17)
InChIKeyWZTXPAGBIXPLKM-UHFFFAOYSA-N
XLogP3.22
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
CID 112731227
3-chloro-N-(3-cyanopentan-3-yl)-4-methylbenzamide
CID 55163737
N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 65261885
N-(3-cyanopentan-3-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810446
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
CID 81454599
5-bromo-N-(3-cyanopentan-3-yl)furan-2-carboxamide
CID 55139521
N-(2-methylbutan-2-yl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 49189146
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
3-chloro-N-(3-cyanopentan-3-yl)thiophene-2-carboxamide
CID 80644116
N-(3-ethylpent-1-yn-3-yl)-4-(methoxymethyl)benzamide
CID 18165913

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide (CID 79215618) is N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide is CCC(C#N)(CC)NC(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide?
The InChIKey is WZTXPAGBIXPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-14(5-2,10-15)16-13(17)11-6-8-12(18-3)9-7-11/h6-9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide?
N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide has a molecular weight of 262.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 79215618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).