[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium

C7H11N3OS+2 — CID 3727434

IUPAC[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1[nH+]cccc1O
InChIInChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)/p+2
InChIKeyOEPIIAYQPTXZRB-UHFFFAOYSA-P
MW185.25 g/mol
LogP-1.49
Rot. Bonds2

About [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium

[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium (PubChem CID 3727434) has the molecular formula C7H11N3OS+2 and a molecular weight of 185.25 g/mol. Its IUPAC name is [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium
PubChem CID3727434
Molecular FormulaC7H11N3OS+2
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium
SMILESNC(=[NH2+])SCc1[nH+]cccc1O
InChIInChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)/p+2
InChIKeyOEPIIAYQPTXZRB-UHFFFAOYSA-P
XLogP-1.49
TPSA85.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium (CID 3727434) is [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium is NC(=[NH2+])SCc1[nH+]cccc1O.
What is the InChIKey of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium?
The InChIKey is OEPIIAYQPTXZRB-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)/p+2.
What are the key properties of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium?
[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium has a molecular weight of 185.25 g/mol, XLogP of -1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3727434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).