2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile

C15H13N5S — CID 168610117

IUPAC2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C15H13N5S/c16-9-12(10-17)15(11-18)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20/h1-4,19H,5-8H2
InChIKeyDUEOIGKOJVTCTB-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile

2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610117) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610117
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C15H13N5S/c16-9-12(10-17)15(11-18)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20/h1-4,19H,5-8H2
InChIKeyDUEOIGKOJVTCTB-UHFFFAOYSA-N
XLogP2.48
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
CID 168544907
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609131
2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
CID 91994965
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-(4-methylsulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168610854
2-[4-(5-methyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609780
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
[4-(1,2,2-tricyanoethenylamino)phenyl]arsonic acid
CID 168610750
2-[4-(5-ethyltetrazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609782
2-(3-methoxy-4-piperidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607889
N-[4-(4-methylpiperazin-1-yl)phenyl]thiolane-3-carboxamide
CID 110862464

Frequently Asked Questions

What is the IUPAC name of 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile (CID 168610117) is 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is DUEOIGKOJVTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c16-9-12(10-17)15(11-18)19-13-1-3-14(4-2-13)20-5-7-21-8-6-20/h1-4,19H,5-8H2.
What are the key properties of 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 295.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).