N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide

C12H14N2OS — CID 112731227

IUPACN-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(C)(C)C#N)cc1
InChIInChI=1S/C12H14N2OS/c1-12(2,8-13)14-11(15)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3,(H,14,15)
InChIKeyQXZVWQONJXZSDZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.44
Rot. Bonds3

About N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide

N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide (PubChem CID 112731227) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
PubChem CID112731227
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NC(C)(C)C#N)cc1
InChIInChI=1S/C12H14N2OS/c1-12(2,8-13)14-11(15)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3,(H,14,15)
InChIKeyQXZVWQONJXZSDZ-UHFFFAOYSA-N
XLogP2.44
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
N-(3-cyanopentan-3-yl)-4-methylsulfanylbenzamide
CID 79215618
N-(2-cyanopropan-2-yl)-4-ethylbenzamide
CID 60967523
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 65261885
N-(2-cyanopropan-2-yl)-4-hydroxy-3-methylbenzamide
CID 103957007
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
CID 71865591
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 119597507
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
2-bromo-N-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 103755270
N-(2-cyanopropan-2-yl)-5-methylthiophene-3-carboxamide
CID 131115004
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
CID 590819

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide (CID 112731227) is N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NC(C)(C)C#N)cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide?
The InChIKey is QXZVWQONJXZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-12(2,8-13)14-11(15)9-4-6-10(16-3)7-5-9/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide?
N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide has a molecular weight of 234.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 112731227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).