2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile

C17H13N3OS — CID 90460130

IUPAC2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
SMILESCSC(Nc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N
InChIInChI=1S/C17H13N3OS/c1-22-17(13(11-18)12-19)20-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,20H,1H3
InChIKeyVUIFAMFILHTFLJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.51
Rot. Bonds5

About 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile

2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile (PubChem CID 90460130) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
PubChem CID90460130
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile
SMILESCSC(Nc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N
InChIInChI=1S/C17H13N3OS/c1-22-17(13(11-18)12-19)20-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,20H,1H3
InChIKeyVUIFAMFILHTFLJ-UHFFFAOYSA-N
XLogP4.51
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.51
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

N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180
2-[1-(dimethylamino)-3-(4-phenoxyanilino)prop-2-enylidene]propanedinitrile
CID 1470987
2-oxo-N-(4-phenoxyphenyl)propanamide
CID 115175317
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate
CID 71413210
(2R)-N-(4-phenoxyphenyl)-2-phenylsulfanylpropanamide
CID 875522
2,2,2-trichloro-N-(4-phenoxyphenyl)acetamide
CID 4117087
methyl 2-oxo-2-(4-phenoxyanilino)acetate
CID 53359368
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849707

Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile (CID 90460130) is 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile is CSC(Nc1ccc(Oc2ccccc2)cc1)=C(C#N)C#N.
What is the InChIKey of 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile?
The InChIKey is VUIFAMFILHTFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-22-17(13(11-18)12-19)20-14-7-9-16(10-8-14)21-15-5-3-2-4-6-15/h2-10,20H,1H3.
What are the key properties of 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile?
2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile has a molecular weight of 307.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl-(4-phenoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 90460130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).