[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium

C14H15FN3OS+ — CID 6340047

IUPAC[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium
SMILESCOc1ccnc(CS/C(N)=[NH+]/c2cccc(F)c2)c1
InChIInChI=1S/C14H14FN3OS/c1-19-13-5-6-17-12(8-13)9-20-14(16)18-11-4-2-3-10(15)7-11/h2-8H,9H2,1H3,(H2,16,18)/p+1
InChIKeyYRXCJIWHTMFMKT-UHFFFAOYSA-O
MW292.36 g/mol
LogP1.19
Rot. Bonds4

About [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium

[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium (PubChem CID 6340047) has the molecular formula C14H15FN3OS+ and a molecular weight of 292.36 g/mol. Its IUPAC name is [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium.

Molecular Properties

Compound Name[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium
PubChem CID6340047
Molecular FormulaC14H15FN3OS+
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium
SMILESCOc1ccnc(CS/C(N)=[NH+]/c2cccc(F)c2)c1
InChIInChI=1S/C14H14FN3OS/c1-19-13-5-6-17-12(8-13)9-20-14(16)18-11-4-2-3-10(15)7-11/h2-8H,9H2,1H3,(H2,16,18)/p+1
InChIKeyYRXCJIWHTMFMKT-UHFFFAOYSA-O
XLogP1.19
TPSA62.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium?
The IUPAC name of [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium (CID 6340047) is [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium.
What is the SMILES notation for [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium?
The canonical SMILES for [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium is COc1ccnc(CS/C(N)=[NH+]/c2cccc(F)c2)c1.
What is the InChIKey of [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium?
The InChIKey is YRXCJIWHTMFMKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14FN3OS/c1-19-13-5-6-17-12(8-13)9-20-14(16)18-11-4-2-3-10(15)7-11/h2-8H,9H2,1H3,(H2,16,18)/p+1.
What are the key properties of [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium?
[amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium has a molecular weight of 292.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(4-methoxy-2-pyridinyl)methylsulfanyl]methylidene]-(3-fluorophenyl)azanium is sourced from PubChem (CID 6340047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).