1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine

C13H10FN3S — CID 107802773

IUPAC1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H10FN3S/c14-9-2-1-3-11(13(9)15)17-8-4-5-10-12(6-8)18-7-16-10/h1-7,17H,15H2
InChIKeyNRJQUVGNYQHSKL-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.76
Rot. Bonds2

About 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine

1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine (PubChem CID 107802773) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
PubChem CID107802773
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
SMILESNc1c(F)cccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H10FN3S/c14-9-2-1-3-11(13(9)15)17-8-4-5-10-12(6-8)18-7-16-10/h1-7,17H,15H2
InChIKeyNRJQUVGNYQHSKL-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107802771
2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 107802835
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 107802827
5-N-(1,3-benzothiazol-6-yl)pyridine-3,5-diamine
CID 107801971

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine (CID 107802773) is 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine is Nc1c(F)cccc1Nc1ccc2ncsc2c1.
What is the InChIKey of 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine?
The InChIKey is NRJQUVGNYQHSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c14-9-2-1-3-11(13(9)15)17-8-4-5-10-12(6-8)18-7-16-10/h1-7,17H,15H2.
What are the key properties of 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine?
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine has a molecular weight of 259.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 107802773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).