N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide

C17H24N2OS — CID 42903234

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NC(C)(C#N)C(C)C)cc1C
InChIInChI=1S/C17H24N2OS/c1-11(2)17(6,10-18)19-16(20)14(5)21-15-8-7-12(3)13(4)9-15/h7-9,11,14H,1-6H3,(H,19,20)
InChIKeyLOKRIKGTLDVNPW-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.84
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide

N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 42903234) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
PubChem CID42903234
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)NC(C)(C#N)C(C)C)cc1C
InChIInChI=1S/C17H24N2OS/c1-11(2)17(6,10-18)19-16(20)14(5)21-15-8-7-12(3)13(4)9-15/h7-9,11,14H,1-6H3,(H,19,20)
InChIKeyLOKRIKGTLDVNPW-UHFFFAOYSA-N
XLogP3.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide (CID 42903234) is N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide is Cc1ccc(SC(C)C(=O)NC(C)(C#N)C(C)C)cc1C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is LOKRIKGTLDVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-11(2)17(6,10-18)19-16(20)14(5)21-15-8-7-12(3)13(4)9-15/h7-9,11,14H,1-6H3,(H,19,20).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 304.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 42903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).