(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine

C12H12F3N3S — CID 53244950

IUPAC(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C=C(C(F)F)SC(N)=N1
InChIInChI=1S/C12H12F3N3S/c1-12(7-4-6(16)2-3-8(7)13)5-9(10(14)15)19-11(17)18-12/h2-5,10H,16H2,1H3,(H2,17,18)/t12-/m0/s1
InChIKeyLVGOJWYIFGQICM-LBPRGKRZSA-N
MW287.31 g/mol
LogP2.83
Rot. Bonds2

About (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine

(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine (PubChem CID 53244950) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine
PubChem CID53244950
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C=C(C(F)F)SC(N)=N1
InChIInChI=1S/C12H12F3N3S/c1-12(7-4-6(16)2-3-8(7)13)5-9(10(14)15)19-11(17)18-12/h2-5,10H,16H2,1H3,(H2,17,18)/t12-/m0/s1
InChIKeyLVGOJWYIFGQICM-LBPRGKRZSA-N
XLogP2.83
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea
CID 3311
S-Ethyl N-[4-Triflurormethyl)phenyl]isothio Urea, Hydrochloride
CID 2733516
2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10656678
N-[3-(trifluoromethyl)phenyl]guanidine
CID 5173985
2-Ethyl-1-(2-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10537022
Carbamimidothioic acid, [2-(trifluoromethyl)phenyl]-, ethyl ester
CID 10538489
1-(4-Cyclohexyl-phenyl)-2-ethyl-isothiourea; hydriodide
CID 10753994
1-[3-(Trifluoromethyl)phenyl]-2-ethylisothiourea
CID 10800554
ethyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
CID 45260344
ethyl N'-[2-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
CID 45260378
methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide
CID 45264448
(1S,5S,6S)-5-(5-Amino-2,3-difluorophenyl)-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866399

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine (CID 53244950) is (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine is C[C@@]1(c2cc(N)ccc2F)C=C(C(F)F)SC(N)=N1.
What is the InChIKey of (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine?
The InChIKey is LVGOJWYIFGQICM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-12(7-4-6(16)2-3-8(7)13)5-9(10(14)15)19-11(17)18-12/h2-5,10H,16H2,1H3,(H2,17,18)/t12-/m0/s1.
What are the key properties of (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine?
(4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine has a molecular weight of 287.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-amino-2-fluorophenyl)-6-(difluoromethyl)-4-methyl-1,3-thiazin-2-amine is sourced from PubChem (CID 53244950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).