(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine

C19H20F2N4O2S — CID 66581203

IUPAC(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
SMILESC=C(C)c1ccc([C@H]2[C@@](N)(c3ccc(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C19H20F2N4O2S/c1-11(2)12-4-6-13(7-5-12)17-19(23,15-9-8-14(20)10-16(15)21)24-18(22)25(3)28(17,26)27/h4-10,17H,1,23H2,2-3H3,(H2,22,24)/t17-,19+/m0/s1
InChIKeyITONVIYVIYLPOD-PKOBYXMFSA-N
MW406.46 g/mol
LogP2.44
Rot. Bonds3

About (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine

(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine (PubChem CID 66581203) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine.

Molecular Properties

Compound Name(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
PubChem CID66581203
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
SMILESC=C(C)c1ccc([C@H]2[C@@](N)(c3ccc(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C19H20F2N4O2S/c1-11(2)12-4-6-13(7-5-12)17-19(23,15-9-8-14(20)10-16(15)21)24-18(22)25(3)28(17,26)27/h4-10,17H,1,23H2,2-3H3,(H2,22,24)/t17-,19+/m0/s1
InChIKeyITONVIYVIYLPOD-PKOBYXMFSA-N
XLogP2.44
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine with MolForge

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Related Compounds

(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
(5R,6R)-5-(2,4-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352469
(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352080
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351918
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77455158
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
CID 160501892
2,4-difluoro-1-prop-1-en-2-ylbenzene
CID 10877333

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine?
The IUPAC name of (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine (CID 66581203) is (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine.
What is the SMILES notation for (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine?
The canonical SMILES for (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine is C=C(C)c1ccc([C@H]2[C@@](N)(c3ccc(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1.
What is the InChIKey of (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine?
The InChIKey is ITONVIYVIYLPOD-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-11(2)12-4-6-13(7-5-12)17-19(23,15-9-8-14(20)10-16(15)21)24-18(22)25(3)28(17,26)27/h4-10,17H,1,23H2,2-3H3,(H2,22,24)/t17-,19+/m0/s1.
What are the key properties of (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine?
(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine has a molecular weight of 406.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine is sourced from PubChem (CID 66581203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).