5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine

C15H14FN3S — CID 43451220

IUPAC5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCN(Cc1cccc(F)c1)c1ccc2scnc2c1N
InChIInChI=1S/C15H14FN3S/c1-19(8-10-3-2-4-11(16)7-10)12-5-6-13-15(14(12)17)18-9-20-13/h2-7,9H,8,17H2,1H3
InChIKeyFSAYKVNKHLIWMG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.65
Rot. Bonds3

About 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine

5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine (PubChem CID 43451220) has the molecular formula C15H14FN3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
PubChem CID43451220
Molecular FormulaC15H14FN3S
Molecular Weight287.36 g/mol
Exact Mass287.09
IUPAC Name5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCN(Cc1cccc(F)c1)c1ccc2scnc2c1N
InChIInChI=1S/C15H14FN3S/c1-19(8-10-3-2-4-11(16)7-10)12-5-6-13-15(14(12)17)18-9-20-13/h2-7,9H,8,17H2,1H3
InChIKeyFSAYKVNKHLIWMG-UHFFFAOYSA-N
XLogP3.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine (CID 43451220) is 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine is CN(Cc1cccc(F)c1)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is FSAYKVNKHLIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3S/c1-19(8-10-3-2-4-11(16)7-10)12-5-6-13-15(14(12)17)18-9-20-13/h2-7,9H,8,17H2,1H3.
What are the key properties of 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 287.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-fluorophenyl)methyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).