S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine

C13H12FN3S — CID 142472362

IUPACS-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine
SMILESC#Cc1ccc2[nH]cc(/C(N)=C(\CF)SN)c2c1
InChIInChI=1S/C13H12FN3S/c1-2-8-3-4-11-9(5-8)10(7-17-11)13(15)12(6-14)18-16/h1,3-5,7,17H,6,15-16H2/b13-12-
InChIKeyFRZNMZQMLDAZQA-SEYXRHQNSA-N
MW261.32 g/mol
LogP2.35
Rot. Bonds3

About S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine

S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine (PubChem CID 142472362) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine.

Molecular Properties

Compound NameS-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine
PubChem CID142472362
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC NameS-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine
SMILESC#Cc1ccc2[nH]cc(/C(N)=C(\CF)SN)c2c1
InChIInChI=1S/C13H12FN3S/c1-2-8-3-4-11-9(5-8)10(7-17-11)13(15)12(6-14)18-16/h1,3-5,7,17H,6,15-16H2/b13-12-
InChIKeyFRZNMZQMLDAZQA-SEYXRHQNSA-N
XLogP2.35
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
Sumatriptan
CID 5358
N,N-Dimethyltryptamine
CID 6089
Almotriptan
CID 123606
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Naratriptan
CID 4440
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine?
The IUPAC name of S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine (CID 142472362) is S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine.
What is the SMILES notation for S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine?
The canonical SMILES for S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine is C#Cc1ccc2[nH]cc(/C(N)=C(\CF)SN)c2c1.
What is the InChIKey of S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine?
The InChIKey is FRZNMZQMLDAZQA-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-2-8-3-4-11-9(5-8)10(7-17-11)13(15)12(6-14)18-16/h1,3-5,7,17H,6,15-16H2/b13-12-.
What are the key properties of S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine?
S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine has a molecular weight of 261.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-1-amino-1-(5-ethynyl-1H-indol-3-yl)-3-fluoroprop-1-en-2-yl]thiohydroxylamine is sourced from PubChem (CID 142472362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).