[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol

C14H19F2N3OS — CID 118884795

IUPAC[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol
SMILESC[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C14H19F2N3OS/c1-7-13(2,6-20)21-12(18)19-14(7,3)9-4-8(17)5-10(15)11(9)16/h4-5,7,20H,6,17H2,1-3H3,(H2,18,19)/t7-,13-,14+/m1/s1
InChIKeyDGNLBWDGBMITHD-FNSHAYQCSA-N
MW315.39 g/mol
LogP2.21
Rot. Bonds2

About [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol

[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol (PubChem CID 118884795) has the molecular formula C14H19F2N3OS and a molecular weight of 315.39 g/mol. Its IUPAC name is [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol.

Molecular Properties

Compound Name[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol
PubChem CID118884795
Molecular FormulaC14H19F2N3OS
Molecular Weight315.39 g/mol
Exact Mass315.12
IUPAC Name[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol
SMILESC[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F
InChIInChI=1S/C14H19F2N3OS/c1-7-13(2,6-20)21-12(18)19-14(7,3)9-4-8(17)5-10(15)11(9)16/h4-5,7,20H,6,17H2,1-3H3,(H2,18,19)/t7-,13-,14+/m1/s1
InChIKeyDGNLBWDGBMITHD-FNSHAYQCSA-N
XLogP2.21
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol?
The IUPAC name of [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol (CID 118884795) is [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol.
What is the SMILES notation for [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol?
The canonical SMILES for [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol is C[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(N)cc(F)c1F.
What is the InChIKey of [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol?
The InChIKey is DGNLBWDGBMITHD-FNSHAYQCSA-N. The full InChI is InChI=1S/C14H19F2N3OS/c1-7-13(2,6-20)21-12(18)19-14(7,3)9-4-8(17)5-10(15)11(9)16/h4-5,7,20H,6,17H2,1-3H3,(H2,18,19)/t7-,13-,14+/m1/s1.
What are the key properties of [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol?
[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol has a molecular weight of 315.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol is sourced from PubChem (CID 118884795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).