N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide

C15H20N2OS — CID 82531496

IUPACN-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSCCC#N)cc1
InChIInChI=1S/C15H20N2OS/c1-15(2,3)12-5-7-13(8-6-12)17-14(18)11-19-10-4-9-16/h5-8H,4,10-11H2,1-3H3,(H,17,18)
InChIKeyGXKCTECHWYCFBW-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.57
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide

N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide (PubChem CID 82531496) has the molecular formula C15H20N2OS and a molecular weight of 276.41 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
PubChem CID82531496
Molecular FormulaC15H20N2OS
Molecular Weight276.41 g/mol
Exact Mass276.13
IUPAC NameN-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSCCC#N)cc1
InChIInChI=1S/C15H20N2OS/c1-15(2,3)12-5-7-13(8-6-12)17-14(18)11-19-10-4-9-16/h5-8H,4,10-11H2,1-3H3,(H,17,18)
InChIKeyGXKCTECHWYCFBW-UHFFFAOYSA-N
XLogP3.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.57
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

N-(4-acetamidophenyl)-2-(3-cyanopropylsulfanyl)acetamide
CID 82531341
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
N-(3-chlorophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82181411
4-tert-butyl-N-[4-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922528
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
N-(2-bromophenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531499
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 115645322

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide (CID 82531496) is N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide is CC(C)(C)c1ccc(NC(=O)CSCCC#N)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide?
The InChIKey is GXKCTECHWYCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(2,3)12-5-7-13(8-6-12)17-14(18)11-19-10-4-9-16/h5-8H,4,10-11H2,1-3H3,(H,17,18).
What are the key properties of N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide?
N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide has a molecular weight of 276.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide is sourced from PubChem (CID 82531496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).