5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione

C19H23FIN6OS+ — CID 143567508

IUPAC5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione
SMILESFc1cc(I)ccc1Nc1cnccc1C1NNC(=S)N1CCN1CC[OH+]CC1
InChIInChI=1S/C19H22FIN6OS/c20-15-11-13(21)1-2-16(15)23-17-12-22-4-3-14(17)18-24-25-19(29)27(18)6-5-26-7-9-28-10-8-26/h1-4,11-12,18,23-24H,5-10H2,(H,25,29)/p+1
InChIKeyCMGCAIDAWSHTIH-UHFFFAOYSA-O
MW529.40 g/mol
LogP2.11
Rot. Bonds6

About 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione

5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione (PubChem CID 143567508) has the molecular formula C19H23FIN6OS+ and a molecular weight of 529.40 g/mol. Its IUPAC name is 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione
PubChem CID143567508
Molecular FormulaC19H23FIN6OS+
Molecular Weight529.40 g/mol
Exact Mass529.07
IUPAC Name5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione
SMILESFc1cc(I)ccc1Nc1cnccc1C1NNC(=S)N1CCN1CC[OH+]CC1
InChIInChI=1S/C19H22FIN6OS/c20-15-11-13(21)1-2-16(15)23-17-12-22-4-3-14(17)18-24-25-19(29)27(18)6-5-26-7-9-28-10-8-26/h1-4,11-12,18,23-24H,5-10H2,(H,25,29)/p+1
InChIKeyCMGCAIDAWSHTIH-UHFFFAOYSA-O
XLogP2.11
TPSA68.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-4-iodoanilino)-N-morpholin-4-ylpyridine-4-carboxamide
CID 11575838
3-(2-fluoro-4-iodoanilino)-N'-(4-methylphenyl)pyridine-4-carbohydrazide
CID 11532734
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
CID 59026765
N-(2-fluoro-4-iodophenyl)-3-nitropyridin-4-amine
CID 69022484
N-(2-fluoro-4-iodophenyl)-4-[4-(oxolan-3-ylmethyl)-1,5-dihydro-1,2,4-triazol-3-yl]pyridin-3-amine
CID 142697505
3-fluoro-N-[1-(2-fluoroethyl)azetidin-3-yl]-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
CID 167121267
2-fluoro-N-(4-fluorophenyl)-4-iodoaniline
CID 174579692
tert-butyl 3-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]azetidine-1-carboxylate
CID 164538746
[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl] N-(2-piperidin-1-ylethoxy)carbamate
CID 87407136
3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 59596445
(2-benzoylhydrazinyl) 3-(2-fluoro-4-iodoanilino)pyridine-4-carboxylate
CID 67251550
3-(2-fluoro-4-iodoanilino)-N-[2-(oxan-2-yl)ethoxy]pyridine-4-carboxamide
CID 143220424

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione (CID 143567508) is 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione is Fc1cc(I)ccc1Nc1cnccc1C1NNC(=S)N1CCN1CC[OH+]CC1.
What is the InChIKey of 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is CMGCAIDAWSHTIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FIN6OS/c20-15-11-13(21)1-2-16(15)23-17-12-22-4-3-14(17)18-24-25-19(29)27(18)6-5-26-7-9-28-10-8-26/h1-4,11-12,18,23-24H,5-10H2,(H,25,29)/p+1.
What are the key properties of 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione?
5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 529.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-4-(2-morpholin-1-ium-4-ylethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 143567508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).