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

C17H16FN3S — CID 58377061

IUPAC(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C=C(c2ccccc2)SC(N)=N1
InChIInChI=1S/C17H16FN3S/c1-17(13-9-12(19)7-8-14(13)18)10-15(22-16(20)21-17)11-5-3-2-4-6-11/h2-10H,19H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyRIWREROXUYAONN-KRWDZBQOSA-N
MW313.40 g/mol
LogP3.73
Rot. Bonds2

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

(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine (PubChem CID 58377061) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
PubChem CID58377061
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C=C(c2ccccc2)SC(N)=N1
InChIInChI=1S/C17H16FN3S/c1-17(13-9-12(19)7-8-14(13)18)10-15(22-16(20)21-17)11-5-3-2-4-6-11/h2-10H,19H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyRIWREROXUYAONN-KRWDZBQOSA-N
XLogP3.73
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.73
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

benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
CID 3727516
1-(4-Cyclohexyl-phenyl)-2-ethyl-isothiourea; hydriodide
CID 10753994
benzyl N'-cyano-N-(4-fluorophenyl)carbamimidothioate
CID 5108539
(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
3,4-dimethylbenzyl N-phenylimidothiocarbamate
CID 425829
(3,4-dimethylphenyl)methyl N'-phenylcarbamimidothioate;hydrochloride
CID 24195149
[Amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium
CID 4439179
US9499502, Table A: Entry 60
CID 89095147
US9181236, Table A, 22
CID 89419847
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68267170
[Amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride
CID 2803535
(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
CID 16667448

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine?
The IUPAC name of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine (CID 58377061) is (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine.
What is the SMILES notation for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine?
The canonical SMILES for (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine is C[C@@]1(c2cc(N)ccc2F)C=C(c2ccccc2)SC(N)=N1.
What is the InChIKey of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine?
The InChIKey is RIWREROXUYAONN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-17(13-9-12(19)7-8-14(13)18)10-15(22-16(20)21-17)11-5-3-2-4-6-11/h2-10H,19H2,1H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of (4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine?
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine has a molecular weight of 313.40 g/mol, XLogP of 3.73, 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)-4-methyl-6-phenyl-1,3-thiazin-2-amine is sourced from PubChem (CID 58377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).