5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine

C16H16FN3S — CID 62978278

IUPAC5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCC(c1ccccc1F)N(C)c1ccc2scnc2c1N
InChIInChI=1S/C16H16FN3S/c1-10(11-5-3-4-6-12(11)17)20(2)13-7-8-14-16(15(13)18)19-9-21-14/h3-10H,18H2,1-2H3
InChIKeyZCFDXMXMMDKVKA-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.22
Rot. Bonds3

About 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine

5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine (PubChem CID 62978278) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
PubChem CID62978278
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine
SMILESCC(c1ccccc1F)N(C)c1ccc2scnc2c1N
InChIInChI=1S/C16H16FN3S/c1-10(11-5-3-4-6-12(11)17)20(2)13-7-8-14-16(15(13)18)19-9-21-14/h3-10H,18H2,1-2H3
InChIKeyZCFDXMXMMDKVKA-UHFFFAOYSA-N
XLogP4.22
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[1-(2-fluorophenyl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468939
4-chloro-1-N-[1-(2-fluorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 62980215
3-N-[1-(2-fluorophenyl)ethyl]-3-N,2-dimethylbenzene-1,3-diamine
CID 63062748
5-N-methyl-5-N-propyl-1,3-benzothiazole-4,5-diamine
CID 43451418
4-(aminomethyl)-3-bromo-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 107532357
4-N-[1-(2-fluorophenyl)ethyl]-4-N-methylbenzene-1,4-diamine
CID 55209659
4-(aminomethyl)-2-fluoro-N-[1-(2-fluorophenyl)ethyl]-N-methylaniline
CID 62980166
2-[(4-amino-1,3-benzothiazol-5-yl)-methylamino]acetamide
CID 43451444
(1S)-1-[3-bromo-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78938511
4-N-[1-(2-fluorophenyl)ethyl]-4-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103327502
2-bromo-3-fluoro-4-[1-(2-fluorophenyl)ethyl-methylamino]benzonitrile
CID 107533639
4-chloro-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 83157199

Frequently Asked Questions

What is the IUPAC name of 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine (CID 62978278) is 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine is CC(c1ccccc1F)N(C)c1ccc2scnc2c1N.
What is the InChIKey of 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
The InChIKey is ZCFDXMXMMDKVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-10(11-5-3-4-6-12(11)17)20(2)13-7-8-14-16(15(13)18)19-9-21-14/h3-10H,18H2,1-2H3.
What are the key properties of 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine?
5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine has a molecular weight of 301.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-(2-fluorophenyl)ethyl]-5-N-methyl-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 62978278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).