N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C13H13FN2S — CID 685051

IUPACN-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C13H13FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h5-8H,1-4H2,(H,15,16)
InChIKeySHDDCJBORQFLIZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.90
Rot. Bonds2

About N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 685051) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID685051
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC NameN-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESFc1ccc(Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C13H13FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h5-8H,1-4H2,(H,15,16)
InChIKeySHDDCJBORQFLIZ-UHFFFAOYSA-N
XLogP3.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 685051) is N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Fc1ccc(Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is SHDDCJBORQFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h5-8H,1-4H2,(H,15,16).
What are the key properties of N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 248.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 685051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).