N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine

C21H19N3S — CID 88967745

IUPACN-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
SMILESCCc1ccccc1-c1c[nH]c2ncc(-c3ccc(NS)cc3)cc12
InChIInChI=1S/C21H19N3S/c1-2-14-5-3-4-6-18(14)20-13-23-21-19(20)11-16(12-22-21)15-7-9-17(24-25)10-8-15/h3-13,24-25H,2H2,1H3,(H,22,23)
InChIKeyNXYMNAWMZKRMNC-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.72
Rot. Bonds4

About N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine

N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine (PubChem CID 88967745) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
PubChem CID88967745
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC NameN-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
SMILESCCc1ccccc1-c1c[nH]c2ncc(-c3ccc(NS)cc3)cc12
InChIInChI=1S/C21H19N3S/c1-2-14-5-3-4-6-18(14)20-13-23-21-19(20)11-16(12-22-21)15-7-9-17(24-25)10-8-15/h3-13,24-25H,2H2,1H3,(H,22,23)
InChIKeyNXYMNAWMZKRMNC-UHFFFAOYSA-N
XLogP5.72
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine?
The IUPAC name of N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine (CID 88967745) is N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine.
What is the SMILES notation for N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine?
The canonical SMILES for N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine is CCc1ccccc1-c1c[nH]c2ncc(-c3ccc(NS)cc3)cc12.
What is the InChIKey of N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine?
The InChIKey is NXYMNAWMZKRMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-2-14-5-3-4-6-18(14)20-13-23-21-19(20)11-16(12-22-21)15-7-9-17(24-25)10-8-15/h3-13,24-25H,2H2,1H3,(H,22,23).
What are the key properties of N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine?
N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine has a molecular weight of 345.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine is sourced from PubChem (CID 88967745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).