(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine

C17H20F5N3S — CID 123132915

IUPAC(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
InChIKeyZQULGQNNJUBPOZ-PSLIRLAXSA-N
MW393.43 g/mol
LogP4.20
Rot. Bonds4

About (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine

(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 123132915) has the molecular formula C17H20F5N3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID123132915
Molecular FormulaC17H20F5N3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1
InChIInChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1
InChIKeyZQULGQNNJUBPOZ-PSLIRLAXSA-N
XLogP4.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine (CID 123132915) is (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine is C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1.
What is the InChIKey of (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is ZQULGQNNJUBPOZ-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H20F5N3S/c1-9-7-15(2,25-14(23)26-9)11-5-10(12(18)6-13(11)19)8-24-16(3-4-16)17(20,21)22/h5-6,9,24H,3-4,7-8H2,1-2H3,(H2,23,25)/t9-,15+/m1/s1.
What are the key properties of (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 393.43 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4,6-dimethyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 123132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).