1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine

C14H12FN3S — CID 107802771

IUPAC1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc3ncsc3c2)c(N)cc1F
InChIInChI=1S/C14H12FN3S/c1-8-4-13(11(16)6-10(8)15)18-9-2-3-12-14(5-9)19-7-17-12/h2-7,18H,16H2,1H3
InChIKeyNDKWXQAQXSQPMM-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.07
Rot. Bonds2

About 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 107802771) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID107802771
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(Nc2ccc3ncsc3c2)c(N)cc1F
InChIInChI=1S/C14H12FN3S/c1-8-4-13(11(16)6-10(8)15)18-9-2-3-12-14(5-9)19-7-17-12/h2-7,18H,16H2,1H3
InChIKeyNDKWXQAQXSQPMM-UHFFFAOYSA-N
XLogP4.07
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 107802835
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796
2-N-(1,3-benzothiazol-6-yl)-3-methylpyridine-2,5-diamine
CID 107802776
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 107802827
2-N-(1,3-benzothiazol-6-yl)-6-methylpyridine-2,5-diamine
CID 107802793
1-N-(4-chloro-3-fluorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590102
1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107571396
5-(2-amino-4-fluoro-5-methylanilino)-2-fluorobenzonitrile
CID 103590292

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 107802771) is 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(Nc2ccc3ncsc3c2)c(N)cc1F.
What is the InChIKey of 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is NDKWXQAQXSQPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-8-4-13(11(16)6-10(8)15)18-9-2-3-12-14(5-9)19-7-17-12/h2-7,18H,16H2,1H3.
What are the key properties of 1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 273.34 g/mol, XLogP of 4.07, 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)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 107802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).