2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile

C15H16N4OS — CID 91994965

IUPAC2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
SMILESCSC(Nc1ccc(N2CCOCC2)cc1)=C(C#N)C#N
InChIInChI=1S/C15H16N4OS/c1-21-15(12(10-16)11-17)18-13-2-4-14(5-3-13)19-6-8-20-9-7-19/h2-5,18H,6-9H2,1H3
InChIKeyBGPWQSNAQXQZSE-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.56
Rot. Bonds4

About 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile

2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile (PubChem CID 91994965) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
PubChem CID91994965
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile
SMILESCSC(Nc1ccc(N2CCOCC2)cc1)=C(C#N)C#N
InChIInChI=1S/C15H16N4OS/c1-21-15(12(10-16)11-17)18-13-2-4-14(5-3-13)19-6-8-20-9-7-19/h2-5,18H,6-9H2,1H3
InChIKeyBGPWQSNAQXQZSE-UHFFFAOYSA-N
XLogP2.56
TPSA72.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.56
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-cyano-2-methyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 60779241
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
3-methyl-N-(4-morpholin-4-ylphenyl)but-2-enamide
CID 731852
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
2-(4-thiomorpholin-4-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610117
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883
2-[[(1S)-1-cyanoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592711
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
4-(methylamino)-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 71040468
2-hydrazinyl-N-(4-morpholin-4-ylphenyl)-2-oxoacetamide
CID 59464167

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile (CID 91994965) is 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile is CSC(Nc1ccc(N2CCOCC2)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile?
The InChIKey is BGPWQSNAQXQZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-21-15(12(10-16)11-17)18-13-2-4-14(5-3-13)19-6-8-20-9-7-19/h2-5,18H,6-9H2,1H3.
What are the key properties of 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile?
2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile has a molecular weight of 300.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl-(4-morpholin-4-ylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 91994965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).