2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide

C18H18N2OS2 — CID 39909937

IUPAC2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(Sc2ccc(NC(=O)CSCC#N)cc2)c(C)c1
InChIInChI=1S/C18H18N2OS2/c1-13-3-8-17(14(2)11-13)23-16-6-4-15(5-7-16)20-18(21)12-22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21)
InChIKeyBEKGUPOGNCGIKB-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.65
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide

2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide (PubChem CID 39909937) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
PubChem CID39909937
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
SMILESCc1ccc(Sc2ccc(NC(=O)CSCC#N)cc2)c(C)c1
InChIInChI=1S/C18H18N2OS2/c1-13-3-8-17(14(2)11-13)23-16-6-4-15(5-7-16)20-18(21)12-22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21)
InChIKeyBEKGUPOGNCGIKB-UHFFFAOYSA-N
XLogP4.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 26891133
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 30876231
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
2-amino-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955890
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42994963
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-methylthiourea
CID 8679323
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide (CID 39909937) is 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide is Cc1ccc(Sc2ccc(NC(=O)CSCC#N)cc2)c(C)c1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide?
The InChIKey is BEKGUPOGNCGIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-13-3-8-17(14(2)11-13)23-16-6-4-15(5-7-16)20-18(21)12-22-10-9-19/h3-8,11H,10,12H2,1-2H3,(H,20,21).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide?
2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide has a molecular weight of 342.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 39909937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).