3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

C16H17F2N3S — CID 143693881

IUPAC3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1SN(c2c(F)cccc2F)c2ccccc21
InChIInChI=1S/C16H17F2N3S/c1-19-10-5-11-20-14-8-2-3-9-15(14)21(22-20)16-12(17)6-4-7-13(16)18/h2-4,6-9,19H,5,10-11H2,1H3
InChIKeyFCZSHWBPRBGEJP-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.10
Rot. Bonds5

About 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 143693881) has the molecular formula C16H17F2N3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID143693881
Molecular FormulaC16H17F2N3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1SN(c2c(F)cccc2F)c2ccccc21
InChIInChI=1S/C16H17F2N3S/c1-19-10-5-11-20-14-8-2-3-9-15(14)21(22-20)16-12(17)6-4-7-13(16)18/h2-4,6-9,19H,5,10-11H2,1H3
InChIKeyFCZSHWBPRBGEJP-UHFFFAOYSA-N
XLogP4.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropyl)-3-(2,6-difluorophenyl)-2,1,3-benzothiadiazole
CID 90702635
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113
1-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-4-fluoro-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
CID 91550158
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
1-(3-bromopropyl)-3-(4-chlorophenyl)-2,1,3-benzothiadiazole
CID 91202224
1-fluoro-5,10-dimethylphenazine
CID 126619268
3-(2,6-difluorophenoxy)-N-methylpropan-1-amine
CID 81269290
N-methyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-amine
CID 63778931
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 143693881) is 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1SN(c2c(F)cccc2F)c2ccccc21.
What is the InChIKey of 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is FCZSHWBPRBGEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3S/c1-19-10-5-11-20-14-8-2-3-9-15(14)21(22-20)16-12(17)6-4-7-13(16)18/h2-4,6-9,19H,5,10-11H2,1H3.
What are the key properties of 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 321.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-difluorophenyl)-2,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 143693881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).