2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile

C12H8N4S — CID 168610854

IUPAC2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESCSc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C12H8N4S/c1-17-11-4-2-10(3-5-11)16-12(8-15)9(6-13)7-14/h2-5,16H,1H3
InChIKeyCTLJQJHPUPZUTA-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.65
Rot. Bonds3

About 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile

2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610854) has the molecular formula C12H8N4S and a molecular weight of 240.29 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610854
Molecular FormulaC12H8N4S
Molecular Weight240.29 g/mol
Exact Mass240.05
IUPAC Name2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESCSc1ccc(NC(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C12H8N4S/c1-17-11-4-2-10(3-5-11)16-12(8-15)9(6-13)7-14/h2-5,16H,1H3
InChIKeyCTLJQJHPUPZUTA-UHFFFAOYSA-N
XLogP2.65
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
CID 168610750
2-(4-methylsulfanylanilino)acetonitrile
CID 28573203
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
ethyl N-[4-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168606743
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
N-[4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168609139
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608371
2-[4-(2-methylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607446
[4-[4-(1,2,2-tricyanoethenylamino)phenoxy]phenyl]boronic acid
CID 168607521
2-[4-[2-hydroxyethyl(methyl)amino]anilino]ethene-1,1,2-tricarbonitrile
CID 168608194

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile (CID 168610854) is 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile is CSc1ccc(NC(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is CTLJQJHPUPZUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S/c1-17-11-4-2-10(3-5-11)16-12(8-15)9(6-13)7-14/h2-5,16H,1H3.
What are the key properties of 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 240.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).