2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile

C14H12N4S — CID 168607632

IUPAC2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCSc1ccccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H12N4S/c1-2-7-19-14-6-4-3-5-12(14)18-13(10-17)11(8-15)9-16/h3-6,18H,2,7H2,1H3
InChIKeyDRPGIWIIQVMLNI-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.43
Rot. Bonds5

About 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile

2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168607632) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168607632
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCSc1ccccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C14H12N4S/c1-2-7-19-14-6-4-3-5-12(14)18-13(10-17)11(8-15)9-16/h3-6,18H,2,7H2,1H3
InChIKeyDRPGIWIIQVMLNI-UHFFFAOYSA-N
XLogP3.43
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.43
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-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile
CID 168606776
(1Z)-2-amino-2-imino-N-(2-propylsulfanylanilino)ethanimidoyl cyanide
CID 172977189
2-(2-phenylanilino)ethene-1,1,2-tricarbonitrile
CID 168606413
N,N-diethyl-2-(1,2,2-tricyanoethenylamino)benzamide
CID 168609753
N-[2-(2-cyanoethylsulfanyl)phenyl]-2-propan-2-ylsulfanylacetamide
CID 75467270
N-[2-(2-cyanoethylsulfanyl)phenyl]cyclobutanecarboxamide
CID 75467236
N,5-dimethyl-2-propylsulfanylaniline
CID 82264987
2-[2-(methoxymethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168607208
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950
2-[2,3-bis(prop-2-enyl)anilino]ethene-1,1,2-tricarbonitrile
CID 19972270
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
5-acetyl-N-[2-(2-cyanoethylsulfanyl)phenyl]thiophene-2-carboxamide
CID 75467297

Frequently Asked Questions

What is the IUPAC name of 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile (CID 168607632) is 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile is CCCSc1ccccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is DRPGIWIIQVMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c1-2-7-19-14-6-4-3-5-12(14)18-13(10-17)11(8-15)9-16/h3-6,18H,2,7H2,1H3.
What are the key properties of 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile?
2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 268.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propylsulfanylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).