(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H19F2N3O2S — CID 51352081

IUPAC(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@H](Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C18H19F2N3O2S/c1-18(14-11-13(19)8-9-15(14)20)16(10-12-6-4-3-5-7-12)26(24,25)23(2)17(21)22-18/h3-9,11,16H,10H2,1-2H3,(H2,21,22)/t16-,18+/m0/s1
InChIKeyFWZSMOKLSWGKRD-FUHWJXTLSA-N
MW379.43 g/mol
LogP2.38
Rot. Bonds3

About (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352081) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352081
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@H](Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C18H19F2N3O2S/c1-18(14-11-13(19)8-9-15(14)20)16(10-12-6-4-3-5-7-12)26(24,25)23(2)17(21)22-18/h3-9,11,16H,10H2,1-2H3,(H2,21,22)/t16-,18+/m0/s1
InChIKeyFWZSMOKLSWGKRD-FUHWJXTLSA-N
XLogP2.38
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51352081) is (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@H](Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is FWZSMOKLSWGKRD-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-18(14-11-13(19)8-9-15(14)20)16(10-12-6-4-3-5-7-12)26(24,25)23(2)17(21)22-18/h3-9,11,16H,10H2,1-2H3,(H2,21,22)/t16-,18+/m0/s1.
What are the key properties of (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 379.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-benzyl-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).