2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile

C11H5BrN4S — CID 168609986

IUPAC2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Br)cc1S
InChIInChI=1S/C11H5BrN4S/c12-8-1-2-9(11(17)3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyNEDLOILNTWCJNS-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.97
Rot. Bonds2

About 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile

2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168609986) has the molecular formula C11H5BrN4S and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168609986
Molecular FormulaC11H5BrN4S
Molecular Weight305.16 g/mol
Exact Mass303.94
IUPAC Name2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(Br)cc1S
InChIInChI=1S/C11H5BrN4S/c12-8-1-2-9(11(17)3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H
InChIKeyNEDLOILNTWCJNS-UHFFFAOYSA-N
XLogP2.97
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile 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-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210
N-(4-bromo-2-sulfanylphenyl)-2-cyanoacetamide
CID 168523579
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
methyl 5-bromo-2-methoxy-3-(1,2,2-tricyanoethenylamino)benzoate
CID 168608780
2-(2,5-dibromo-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168609602
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile (CID 168609986) is 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(Br)cc1S.
What is the InChIKey of 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is NEDLOILNTWCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4S/c12-8-1-2-9(11(17)3-8)16-10(6-15)7(4-13)5-14/h1-3,16-17H.
What are the key properties of 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 305.16 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).