5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine

C13H15FN2S2 — CID 80613001

IUPAC5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc2sc(NCC3CCCCS3)nc2c1
InChIInChI=1S/C13H15FN2S2/c14-9-4-5-12-11(7-9)16-13(18-12)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16)
InChIKeyHQOKCZDWRKOJOH-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.13
Rot. Bonds3

About 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine

5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 80613001) has the molecular formula C13H15FN2S2 and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID80613001
Molecular FormulaC13H15FN2S2
Molecular Weight282.41 g/mol
Exact Mass282.07
IUPAC Name5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESFc1ccc2sc(NCC3CCCCS3)nc2c1
InChIInChI=1S/C13H15FN2S2/c14-9-4-5-12-11(7-9)16-13(18-12)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16)
InChIKeyHQOKCZDWRKOJOH-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(thiolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 80585921
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114138547
N-(1,4-dioxan-2-ylmethyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 54908438
6-fluoro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 103295044
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
5-fluoro-N-(thiolan-3-yl)-1,3-benzothiazol-2-amine
CID 103063774
N-[(4-chlorophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 43306392
N-[(4-bromophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 54937620
N-(2-cyclopentylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144535
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 114119928
5-fluoro-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 106294883
2,3,4,5,6-pentafluoro-N-(thian-2-ylmethyl)aniline
CID 80612576

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine (CID 80613001) is 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine is Fc1ccc2sc(NCC3CCCCS3)nc2c1.
What is the InChIKey of 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is HQOKCZDWRKOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S2/c14-9-4-5-12-11(7-9)16-13(18-12)15-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16).
What are the key properties of 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine?
5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 282.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(thian-2-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 80613001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).