2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile

C14H14N4S — CID 168544907

IUPAC2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H14N4S/c15-9-12(10-16)11-17-13-1-3-14(4-2-13)18-5-7-19-8-6-18/h1-4,11,17H,5-8H2
InChIKeyGQTKSWJBMNMGBK-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile

2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile (PubChem CID 168544907) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
PubChem CID168544907
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C14H14N4S/c15-9-12(10-16)11-17-13-1-3-14(4-2-13)18-5-7-19-8-6-18/h1-4,11,17H,5-8H2
InChIKeyGQTKSWJBMNMGBK-UHFFFAOYSA-N
XLogP2.58
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(dimethylamino)piperidin-1-yl]anilino]methylidene]propanedinitrile
CID 168543439
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
1-[4-(2,2-dicyanoethenylamino)phenyl]piperidine-4-carboxylic acid
CID 168544756
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117
(Z)-2-methyl-3-(4-thiomorpholin-4-ylphenyl)prop-2-enenitrile
CID 143233878
2-[[4-(2-oxopiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544486
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496
2-[[4-(azepan-1-yl)-3-cyanoanilino]methylidene]propanedinitrile
CID 168542047
2-[(3-chloro-4-piperidin-1-ylanilino)methylidene]propanedinitrile
CID 168544054

Frequently Asked Questions

What is the IUPAC name of 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile (CID 168544907) is 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile?
The InChIKey is GQTKSWJBMNMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c15-9-12(10-16)11-17-13-1-3-14(4-2-13)18-5-7-19-8-6-18/h1-4,11,17H,5-8H2.
What are the key properties of 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile?
2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile has a molecular weight of 270.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-thiomorpholin-4-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168544907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).