N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine

C19H19F2N3OS — CID 134311049

IUPACN-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine
SMILESCNC1=CC(c2cc(NS)ccc2Oc2ccc(F)cc2F)=CN(C)C1
InChIInChI=1S/C19H19F2N3OS/c1-22-15-7-12(10-24(2)11-15)16-9-14(23-26)4-6-18(16)25-19-5-3-13(20)8-17(19)21/h3-10,22-23,26H,11H2,1-2H3
InChIKeyZCLQJOCUNATIEY-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.40
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine

N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine (PubChem CID 134311049) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine
PubChem CID134311049
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine
SMILESCNC1=CC(c2cc(NS)ccc2Oc2ccc(F)cc2F)=CN(C)C1
InChIInChI=1S/C19H19F2N3OS/c1-22-15-7-12(10-24(2)11-15)16-9-14(23-26)4-6-18(16)25-19-5-3-13(20)8-17(19)21/h3-10,22-23,26H,11H2,1-2H3
InChIKeyZCLQJOCUNATIEY-UHFFFAOYSA-N
XLogP4.40
TPSA36.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine (CID 134311049) is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine is CNC1=CC(c2cc(NS)ccc2Oc2ccc(F)cc2F)=CN(C)C1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine?
The InChIKey is ZCLQJOCUNATIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-22-15-7-12(10-24(2)11-15)16-9-14(23-26)4-6-18(16)25-19-5-3-13(20)8-17(19)21/h3-10,22-23,26H,11H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine?
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine has a molecular weight of 375.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-3-(methylamino)-2H-pyridin-5-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 134311049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).