N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

C13H14BrFN2S — CID 106363400

IUPACN-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESFc1cc(NC2=NC3CCCC3CS2)ccc1Br
InChIInChI=1S/C13H14BrFN2S/c14-10-5-4-9(6-11(10)15)16-13-17-12-3-1-2-8(12)7-18-13/h4-6,8,12H,1-3,7H2,(H,16,17)
InChIKeyMKIZBWODUPDJAO-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.27
Rot. Bonds1

About N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine

N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (PubChem CID 106363400) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
PubChem CID106363400
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC NameN-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
SMILESFc1cc(NC2=NC3CCCC3CS2)ccc1Br
InChIInChI=1S/C13H14BrFN2S/c14-10-5-4-9(6-11(10)15)16-13-17-12-3-1-2-8(12)7-18-13/h4-6,8,12H,1-3,7H2,(H,16,17)
InChIKeyMKIZBWODUPDJAO-UHFFFAOYSA-N
XLogP4.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine with MolForge

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Related Compounds

N-(4-ethoxy-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363601
N-(4-fluoro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363764
N-(2-bromo-4-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362823
N-(2,3-dihydro-1H-inden-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362713
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362708
N-(1-benzothiophen-5-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363404
N-(4-iodophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178851
N-(3-chloro-4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106362626
N-(4-chloro-3-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine
CID 106363834
N-[3-(4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-ylamino)phenyl]acetamide
CID 106362736
N-(2,3,4-trifluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362670
N-(3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106362798

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine (CID 106363400) is N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is Fc1cc(NC2=NC3CCCC3CS2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
The InChIKey is MKIZBWODUPDJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c14-10-5-4-9(6-11(10)15)16-13-17-12-3-1-2-8(12)7-18-13/h4-6,8,12H,1-3,7H2,(H,16,17).
What are the key properties of N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine?
N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine has a molecular weight of 329.24 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 106363400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).