(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine

C15H19FN2S — CID 70259386

IUPAC(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CCCCCC2CS1
InChIInChI=1S/C15H19FN2S/c16-13-8-4-3-7-12(13)15-9-5-1-2-6-11(15)10-19-14(17)18-15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,18)/t11?,15-/m0/s1
InChIKeyLHIMCRQFHVHNFE-MHTVFEQDSA-N
MW278.40 g/mol
LogP3.66
Rot. Bonds1

About (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine

(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (PubChem CID 70259386) has the molecular formula C15H19FN2S and a molecular weight of 278.40 g/mol. Its IUPAC name is (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
PubChem CID70259386
Molecular FormulaC15H19FN2S
Molecular Weight278.40 g/mol
Exact Mass278.13
IUPAC Name(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CCCCCC2CS1
InChIInChI=1S/C15H19FN2S/c16-13-8-4-3-7-12(13)15-9-5-1-2-6-11(15)10-19-14(17)18-15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,18)/t11?,15-/m0/s1
InChIKeyLHIMCRQFHVHNFE-MHTVFEQDSA-N
XLogP3.66
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The IUPAC name of (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine (CID 70259386) is (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine.
What is the SMILES notation for (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The canonical SMILES for (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CCCCCC2CS1.
What is the InChIKey of (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
The InChIKey is LHIMCRQFHVHNFE-MHTVFEQDSA-N. The full InChI is InChI=1S/C15H19FN2S/c16-13-8-4-3-7-12(13)15-9-5-1-2-6-11(15)10-19-14(17)18-15/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,18)/t11?,15-/m0/s1.
What are the key properties of (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine?
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine has a molecular weight of 278.40 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 70259386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).