(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C14H19BrFN3OS — CID 160844847

IUPAC(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(N)c(Br)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H19BrFN3OS/c1-13(2)12(18)19-14(3,7-21(13,4)20)8-5-11(17)9(15)6-10(8)16/h5-6H,4,7,17H2,1-3H3,(H2,18,19)/t14-,21?/m0/s1
InChIKeyCASOLGUUNWOGLR-YXWRBFHGSA-N
MW376.30 g/mol
LogP2.25
Rot. Bonds1

About (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 160844847) has the molecular formula C14H19BrFN3OS and a molecular weight of 376.30 g/mol. Its IUPAC name is (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID160844847
Molecular FormulaC14H19BrFN3OS
Molecular Weight376.30 g/mol
Exact Mass375.04
IUPAC Name(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2cc(N)c(Br)cc2F)N=C(N)C1(C)C
InChIInChI=1S/C14H19BrFN3OS/c1-13(2)12(18)19-14(3,7-21(13,4)20)8-5-11(17)9(15)6-10(8)16/h5-6H,4,7,17H2,1-3H3,(H2,18,19)/t14-,21?/m0/s1
InChIKeyCASOLGUUNWOGLR-YXWRBFHGSA-N
XLogP2.25
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
CID 158779430
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(2,2-difluorocyclobutyl)ethanone
CID 160653921
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
2-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-bromo-3H-isoindol-1-one
CID 90137944
(3R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-1,1-dioxo-6-prop-2-enyl-2H-1,4-thiazin-5-amine
CID 66562256
(3R,6S)-3-(5-amino-2-fluorophenyl)-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095196
(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568423

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 160844847) is (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2cc(N)c(Br)cc2F)N=C(N)C1(C)C.
What is the InChIKey of (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is CASOLGUUNWOGLR-YXWRBFHGSA-N. The full InChI is InChI=1S/C14H19BrFN3OS/c1-13(2)12(18)19-14(3,7-21(13,4)20)8-5-11(17)9(15)6-10(8)16/h5-6H,4,7,17H2,1-3H3,(H2,18,19)/t14-,21?/m0/s1.
What are the key properties of (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
(3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 376.30 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-amino-4-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 160844847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).