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

C7H11ClN3OS+ — CID 16682688

IUPAC[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1[nH+]cccc1O.[Cl-]
InChIInChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H/p+1
InChIKeyZMIOGVPMBMRZJB-UHFFFAOYSA-O
MW220.70 g/mol
LogP-4.48
Rot. Bonds2

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

[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride (PubChem CID 16682688) has the molecular formula C7H11ClN3OS+ and a molecular weight of 220.70 g/mol. Its IUPAC name is [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride.

Molecular Properties

Compound Name[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride
PubChem CID16682688
Molecular FormulaC7H11ClN3OS+
Molecular Weight220.70 g/mol
Exact Mass220.03
IUPAC Name[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride
SMILESNC(=[NH2+])SCc1[nH+]cccc1O.[Cl-]
InChIInChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H/p+1
InChIKeyZMIOGVPMBMRZJB-UHFFFAOYSA-O
XLogP-4.48
TPSA85.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-4.48
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 chloride?
The IUPAC name of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride (CID 16682688) is [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride.
What is the SMILES notation for [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride?
The canonical SMILES for [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride is NC(=[NH2+])SCc1[nH+]cccc1O.[Cl-].
What is the InChIKey of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride?
The InChIKey is ZMIOGVPMBMRZJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9N3OS.ClH/c8-7(9)12-4-5-6(11)2-1-3-10-5;/h1-3,11H,4H2,(H3,8,9);1H/p+1.
What are the key properties of [amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride?
[amino-[(3-hydroxypyridin-1-ium-2-yl)methylsulfanyl]methylidene]azanium chloride has a molecular weight of 220.70 g/mol, XLogP of -4.48, 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 chloride is sourced from PubChem (CID 16682688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).