N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide

C19H20BrFN6O2S2 — CID 4986301

IUPACN-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=S)Nc4ccc(F)cc4Br)CCO3)n2n1
InChIInChI=1S/C19H20BrFN6O2S2/c1-11-7-16(27-17(22-11)24-18(25-27)31-2)29-10-13-9-26(5-6-28-13)19(30)23-15-4-3-12(21)8-14(15)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,23,30)
InChIKeyICEPQFSNMAGTQH-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.53
Rot. Bonds5

About N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide

N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide (PubChem CID 4986301) has the molecular formula C19H20BrFN6O2S2 and a molecular weight of 527.45 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
PubChem CID4986301
Molecular FormulaC19H20BrFN6O2S2
Molecular Weight527.45 g/mol
Exact Mass526.03
IUPAC NameN-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=S)Nc4ccc(F)cc4Br)CCO3)n2n1
InChIInChI=1S/C19H20BrFN6O2S2/c1-11-7-16(27-17(22-11)24-18(25-27)31-2)29-10-13-9-26(5-6-28-13)19(30)23-15-4-3-12(21)8-14(15)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,23,30)
InChIKeyICEPQFSNMAGTQH-UHFFFAOYSA-N
XLogP3.53
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide (CID 4986301) is N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide is CSc1nc2nc(C)cc(OCC3CN(C(=S)Nc4ccc(F)cc4Br)CCO3)n2n1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
The InChIKey is ICEPQFSNMAGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN6O2S2/c1-11-7-16(27-17(22-11)24-18(25-27)31-2)29-10-13-9-26(5-6-28-13)19(30)23-15-4-3-12(21)8-14(15)20/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,23,30).
What are the key properties of N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide?
N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide has a molecular weight of 527.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 4986301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).