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

C17H17ClFN5O2S2 — CID 74766514

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/m0/s1
InChIKeyODGKLSGTGUYQBK-KRWDZBQOSA-N
MW441.94 g/mol
LogP2.47
Rot. Bonds3

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

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide (PubChem CID 74766514) has the molecular formula C17H17ClFN5O2S2 and a molecular weight of 441.94 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-chloropyridine-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-chloropyridine-2-carbothioamide
PubChem CID74766514
Molecular FormulaC17H17ClFN5O2S2
Molecular Weight441.94 g/mol
Exact Mass441.05
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/m0/s1
InChIKeyODGKLSGTGUYQBK-KRWDZBQOSA-N
XLogP2.47
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloropyridine-2-carbothioamide with MolForge

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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-chloropyridine-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-chloropyridine-2-carbothioamide (CID 74766514) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-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-chloropyridine-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-chloropyridine-2-carbothioamide is CN1C(N)=N[C@](C)(c2cc(NC(=S)c3ccc(Cl)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-chloropyridine-2-carbothioamide?
The InChIKey is ODGKLSGTGUYQBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17ClFN5O2S2/c1-17(9-28(25,26)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(27)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,27)/t17-/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-chloropyridine-2-carbothioamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carbothioamide has a molecular weight of 441.94 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-chloropyridine-2-carbothioamide is sourced from PubChem (CID 74766514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).