(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H19BrF2N2O2S — CID 89095409

IUPAC(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(Cc2cccc(Br)c2)C(N)=N[C@](C)(c2ccc(F)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19BrF2N2O2S/c1-18(15-7-6-14(21)9-16(15)22)11-27(25,26)19(2,17(23)24-18)10-12-4-3-5-13(20)8-12/h3-9H,10-11H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyTURMKSIUAKKACD-OALUTQOASA-N
MW457.34 g/mol
LogP3.73
Rot. Bonds3

About (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095409) has the molecular formula C19H19BrF2N2O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095409
Molecular FormulaC19H19BrF2N2O2S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(Cc2cccc(Br)c2)C(N)=N[C@](C)(c2ccc(F)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19BrF2N2O2S/c1-18(15-7-6-14(21)9-16(15)22)11-27(25,26)19(2,17(23)24-18)10-12-4-3-5-13(20)8-12/h3-9H,10-11H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyTURMKSIUAKKACD-OALUTQOASA-N
XLogP3.73
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095409) is (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@]1(Cc2cccc(Br)c2)C(N)=N[C@](C)(c2ccc(F)cc2F)CS1(=O)=O.
What is the InChIKey of (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is TURMKSIUAKKACD-OALUTQOASA-N. The full InChI is InChI=1S/C19H19BrF2N2O2S/c1-18(15-7-6-14(21)9-16(15)22)11-27(25,26)19(2,17(23)24-18)10-12-4-3-5-13(20)8-12/h3-9H,10-11H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1.
What are the key properties of (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 457.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).