N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide

C18H17FN6O2S2 — CID 155526564

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN6O2S2/c1-18(10-29(26,27)25(2)17(21)24-18)13-7-12(4-5-14(13)19)23-16(28)15-6-3-11(8-20)9-22-15/h3-7,9H,10H2,1-2H3,(H2,21,24)(H,23,28)/t18-/m0/s1
InChIKeyYQLHPGDCNGMNFB-SFHVURJKSA-N
MW432.51 g/mol
LogP1.69
Rot. Bonds3

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide (PubChem CID 155526564) has the molecular formula C18H17FN6O2S2 and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide
PubChem CID155526564
Molecular FormulaC18H17FN6O2S2
Molecular Weight432.51 g/mol
Exact Mass432.08
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C18H17FN6O2S2/c1-18(10-29(26,27)25(2)17(21)24-18)13-7-12(4-5-14(13)19)23-16(28)15-6-3-11(8-20)9-22-15/h3-7,9H,10H2,1-2H3,(H2,21,24)(H,23,28)/t18-/m0/s1
InChIKeyYQLHPGDCNGMNFB-SFHVURJKSA-N
XLogP1.69
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide?
The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide (CID 155526564) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide?
The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide is CN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide?
The InChIKey is YQLHPGDCNGMNFB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN6O2S2/c1-18(10-29(26,27)25(2)17(21)24-18)13-7-12(4-5-14(13)19)23-16(28)15-6-3-11(8-20)9-22-15/h3-7,9H,10H2,1-2H3,(H2,21,24)(H,23,28)/t18-/m0/s1.
What are the key properties of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide has a molecular weight of 432.51 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carbothioamide is sourced from PubChem (CID 155526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).