(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine

C14H20F2N4S — CID 118885070

IUPAC(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine
SMILESC[C@@H]1[C@@](C)(CN)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C14H20F2N4S/c1-7-13(2,6-17)21-12(19)20-14(7,3)9-4-8(18)5-10(15)11(9)16/h4-5,7H,6,17-18H2,1-3H3,(H2,19,20)/t7-,13-,14+/m1/s1
InChIKeyAHGPMEWEDRGWMF-FNSHAYQCSA-N
MW314.41 g/mol
LogP2.18
Rot. Bonds2

About (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine

(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine (PubChem CID 118885070) has the molecular formula C14H20F2N4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine
PubChem CID118885070
Molecular FormulaC14H20F2N4S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine
SMILESC[C@@H]1[C@@](C)(CN)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C14H20F2N4S/c1-7-13(2,6-17)21-12(19)20-14(7,3)9-4-8(18)5-10(15)11(9)16/h4-5,7H,6,17-18H2,1-3H3,(H2,19,20)/t7-,13-,14+/m1/s1
InChIKeyAHGPMEWEDRGWMF-FNSHAYQCSA-N
XLogP2.18
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol
CID 118884795
(1S)-1-[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]ethanol
CID 118884740
(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-N,N,4,5,6-pentamethyl-5H-1,3-thiazine-6-carboxamide
CID 126487995
(1S,5S)-5-(5-amino-2,3-difluorophenyl)-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126487951
(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
ethyl 3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118871865
(1S,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865986
[(1R,5S,6S)-3-amino-5-(5-amino-2,3-difluorophenyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methylcarbamic acid
CID 118871902
(4S,6R)-4-(2,3-difluoro-5-nitrophenyl)-4,5,6-trimethyl-6-methylsulfonyl-5H-1,3-thiazin-2-amine
CID 130435249
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide
CID 118885012
N-[3-[(4S,6S)-2-amino-6-(methoxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 126488600

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine (CID 118885070) is (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine is C[C@@H]1[C@@](C)(CN)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F.
What is the InChIKey of (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine?
The InChIKey is AHGPMEWEDRGWMF-FNSHAYQCSA-N. The full InChI is InChI=1S/C14H20F2N4S/c1-7-13(2,6-17)21-12(19)20-14(7,3)9-4-8(18)5-10(15)11(9)16/h4-5,7H,6,17-18H2,1-3H3,(H2,19,20)/t7-,13-,14+/m1/s1.
What are the key properties of (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine?
(4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine has a molecular weight of 314.41 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-4-(5-amino-2,3-difluorophenyl)-6-(aminomethyl)-4,5,6-trimethyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 118885070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).