N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide

C16H13BrN2OS2 — CID 39909047

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
SMILESN#CCSCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2OS2/c17-12-1-5-14(6-2-12)22-15-7-3-13(4-8-15)19-16(20)11-21-10-9-18/h1-8H,10-11H2,(H,19,20)
InChIKeyQTIIXZUKKVNWRO-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.80
Rot. Bonds6

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

N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide (PubChem CID 39909047) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
PubChem CID39909047
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
SMILESN#CCSCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN2OS2/c17-12-1-5-14(6-2-12)22-15-7-3-13(4-8-15)19-16(20)11-21-10-9-18/h1-8H,10-11H2,(H,19,20)
InChIKeyQTIIXZUKKVNWRO-UHFFFAOYSA-N
XLogP4.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-(cyanomethylsulfanyl)-N-[4-(2,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 39909937
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 46525245
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
CID 5085970
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 17477048
2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
CID 51092504
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 66230911

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide (CID 39909047) is N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide is N#CCSCC(=O)Nc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide?
The InChIKey is QTIIXZUKKVNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c17-12-1-5-14(6-2-12)22-15-7-3-13(4-8-15)19-16(20)11-21-10-9-18/h1-8H,10-11H2,(H,19,20).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide has a molecular weight of 393.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide is sourced from PubChem (CID 39909047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).