[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium

C18H22FN4OS+ — CID 142079707

IUPAC[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium
SMILES[H]/N=C/c1cc(NC2CCCN([S+](O)c3ccc(F)cc3)C2)ccc1N
InChIInChI=1S/C18H22FN4OS/c19-14-3-6-17(7-4-14)25(24)23-9-1-2-16(12-23)22-15-5-8-18(21)13(10-15)11-20/h3-8,10-11,16,20,22,24H,1-2,9,12,21H2/q+1/b20-11+
InChIKeyDRPROVHBQZXICJ-RGVLZGJSSA-N
MW361.47 g/mol
LogP3.35
Rot. Bonds5

About [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium

[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium (PubChem CID 142079707) has the molecular formula C18H22FN4OS+ and a molecular weight of 361.47 g/mol. Its IUPAC name is [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium.

Molecular Properties

Compound Name[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium
PubChem CID142079707
Molecular FormulaC18H22FN4OS+
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium
SMILES[H]/N=C/c1cc(NC2CCCN([S+](O)c3ccc(F)cc3)C2)ccc1N
InChIInChI=1S/C18H22FN4OS/c19-14-3-6-17(7-4-14)25(24)23-9-1-2-16(12-23)22-15-5-8-18(21)13(10-15)11-20/h3-8,10-11,16,20,22,24H,1-2,9,12,21H2/q+1/b20-11+
InChIKeyDRPROVHBQZXICJ-RGVLZGJSSA-N
XLogP3.35
TPSA85.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium?
The IUPAC name of [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium (CID 142079707) is [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium.
What is the SMILES notation for [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium?
The canonical SMILES for [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium is [H]/N=C/c1cc(NC2CCCN([S+](O)c3ccc(F)cc3)C2)ccc1N.
What is the InChIKey of [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium?
The InChIKey is DRPROVHBQZXICJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22FN4OS/c19-14-3-6-17(7-4-14)25(24)23-9-1-2-16(12-23)22-15-5-8-18(21)13(10-15)11-20/h3-8,10-11,16,20,22,24H,1-2,9,12,21H2/q+1/b20-11+.
What are the key properties of [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium?
[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium has a molecular weight of 361.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium is sourced from PubChem (CID 142079707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).