4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate

C5H8N2O2S — CID 18751510

IUPAC4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate
SMILESNc1cc(S)[nH]c(=O)c1.O
InChIInChI=1S/C5H6N2OS.H2O/c6-3-1-4(8)7-5(9)2-3;/h1-2H,(H4,6,7,8,9);1H2
InChIKeyHRCOMYIPRTXREG-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.58
Rot. Bonds

About 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate

4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate (PubChem CID 18751510) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate.

Molecular Properties

Compound Name4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate
PubChem CID18751510
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate
SMILESNc1cc(S)[nH]c(=O)c1.O
InChIInChI=1S/C5H6N2OS.H2O/c6-3-1-4(8)7-5(9)2-3;/h1-2H,(H4,6,7,8,9);1H2
InChIKeyHRCOMYIPRTXREG-UHFFFAOYSA-N
XLogP-0.58
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate?
The IUPAC name of 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate (CID 18751510) is 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate.
What is the SMILES notation for 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate?
The canonical SMILES for 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate is Nc1cc(S)[nH]c(=O)c1.O.
What is the InChIKey of 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate?
The InChIKey is HRCOMYIPRTXREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS.H2O/c6-3-1-4(8)7-5(9)2-3;/h1-2H,(H4,6,7,8,9);1H2.
What are the key properties of 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate?
4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate has a molecular weight of 160.20 g/mol, XLogP of -0.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-sulfanyl-1H-pyridin-2-one;hydrate is sourced from PubChem (CID 18751510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).