2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile

C11H8FN3S — CID 168543028

IUPAC2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
SMILESCc1cc(S)c(NC=C(C#N)C#N)cc1F
InChIInChI=1S/C11H8FN3S/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyVVNKEQNKWYZZIN-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.77
Rot. Bonds2

About 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile

2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile (PubChem CID 168543028) has the molecular formula C11H8FN3S and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
PubChem CID168543028
Molecular FormulaC11H8FN3S
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Name2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
SMILESCc1cc(S)c(NC=C(C#N)C#N)cc1F
InChIInChI=1S/C11H8FN3S/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
InChIKeyVVNKEQNKWYZZIN-UHFFFAOYSA-N
XLogP2.77
TPSA59.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[(4-fluoro-2-hydroxy-3-methylanilino)methylidene]propanedinitrile
CID 168543795
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(5-chloro-2-hydroxy-4-methylanilino)methylidene]propanedinitrile
CID 168544989
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[(2-methyl-5-propan-2-ylanilino)methylidene]propanedinitrile
CID 168542165

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile (CID 168543028) is 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile is Cc1cc(S)c(NC=C(C#N)C#N)cc1F.
What is the InChIKey of 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile?
The InChIKey is VVNKEQNKWYZZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S/c1-7-2-11(16)10(3-9(7)12)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3.
What are the key properties of 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile?
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile has a molecular weight of 233.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).