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

C16H18F5N3S — CID 123132907

IUPAC(4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIInChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
InChIKeyXKONRMXLBXCJAM-AWEZNQCLSA-N
MW379.40 g/mol
LogP3.82
Rot. Bonds4

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

(4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 123132907) has the molecular formula C16H18F5N3S and a molecular weight of 379.40 g/mol. Its IUPAC name is (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID123132907
Molecular FormulaC16H18F5N3S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name(4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIInChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
InChIKeyXKONRMXLBXCJAM-AWEZNQCLSA-N
XLogP3.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (CID 123132907) is (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1.
What is the InChIKey of (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is XKONRMXLBXCJAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1.
What are the key properties of (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine?
(4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 379.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2,4-difluoro-5-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 123132907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).