3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline

C13H17FN2S — CID 58189439

IUPAC3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline
SMILESCC[C@@]1(c2cc(N)ccc2F)CCSC(C)=N1
InChIInChI=1S/C13H17FN2S/c1-3-13(6-7-17-9(2)16-13)11-8-10(15)4-5-12(11)14/h4-5,8H,3,6-7,15H2,1-2H3/t13-/m0/s1
InChIKeyLBSZSTMAUUMKRK-ZDUSSCGKSA-N
MW252.36 g/mol
LogP3.57
Rot. Bonds2

About 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline

3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline (PubChem CID 58189439) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline.

Molecular Properties

Compound Name3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline
PubChem CID58189439
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline
SMILESCC[C@@]1(c2cc(N)ccc2F)CCSC(C)=N1
InChIInChI=1S/C13H17FN2S/c1-3-13(6-7-17-9(2)16-13)11-8-10(15)4-5-12(11)14/h4-5,8H,3,6-7,15H2,1-2H3/t13-/m0/s1
InChIKeyLBSZSTMAUUMKRK-ZDUSSCGKSA-N
XLogP3.57
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline?
The IUPAC name of 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline (CID 58189439) is 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline.
What is the SMILES notation for 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline?
The canonical SMILES for 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline is CC[C@@]1(c2cc(N)ccc2F)CCSC(C)=N1.
What is the InChIKey of 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline?
The InChIKey is LBSZSTMAUUMKRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-13(6-7-17-9(2)16-13)11-8-10(15)4-5-12(11)14/h4-5,8H,3,6-7,15H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline?
3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline has a molecular weight of 252.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline is sourced from PubChem (CID 58189439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).