N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide

C14H18N2OS — CID 43071670

IUPACN-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
SMILESCCC(C)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C14H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)16-14(17)10-18-9-8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyKSUKHKWOXZBRKL-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.40
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide

N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide (PubChem CID 43071670) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
PubChem CID43071670
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
SMILESCCC(C)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C14H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)16-14(17)10-18-9-8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyKSUKHKWOXZBRKL-UHFFFAOYSA-N
XLogP3.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.40
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-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 25369910
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
N-[4-[(2R)-butan-2-yl]phenyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088078
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671033

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide (CID 43071670) is N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide is CCC(C)c1ccc(NC(=O)CSCC#N)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is KSUKHKWOXZBRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-11(2)12-4-6-13(7-5-12)16-14(17)10-18-9-8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide?
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 262.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 43071670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).