5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine

C19H17FN4S — CID 145439101

IUPAC5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
SMILESC=Nc1cc(-c2cnc(C)c(NSc3ccc(F)cc3)c2)ccc1N
InChIInChI=1S/C19H17FN4S/c1-12-18(24-25-16-6-4-15(20)5-7-16)10-14(11-23-12)13-3-8-17(21)19(9-13)22-2/h3-11,24H,2,21H2,1H3
InChIKeyMTYYJMSOWQXHQN-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.23
Rot. Bonds5

About 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine

5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine (PubChem CID 145439101) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine.

Molecular Properties

Compound Name5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
PubChem CID145439101
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC Name5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
SMILESC=Nc1cc(-c2cnc(C)c(NSc3ccc(F)cc3)c2)ccc1N
InChIInChI=1S/C19H17FN4S/c1-12-18(24-25-16-6-4-15(20)5-7-16)10-14(11-23-12)13-3-8-17(21)19(9-13)22-2/h3-11,24H,2,21H2,1H3
InChIKeyMTYYJMSOWQXHQN-UHFFFAOYSA-N
XLogP5.23
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The IUPAC name of 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine (CID 145439101) is 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine.
What is the SMILES notation for 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The canonical SMILES for 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine is C=Nc1cc(-c2cnc(C)c(NSc3ccc(F)cc3)c2)ccc1N.
What is the InChIKey of 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The InChIKey is MTYYJMSOWQXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c1-12-18(24-25-16-6-4-15(20)5-7-16)10-14(11-23-12)13-3-8-17(21)19(9-13)22-2/h3-11,24H,2,21H2,1H3.
What are the key properties of 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine has a molecular weight of 352.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(methylideneamino)phenyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine is sourced from PubChem (CID 145439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).