6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate

C4H7N3O2S — CID 2723599

IUPAC6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate
SMILESNc1cc(=O)[nH]c(=S)[nH]1.O
InChIInChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
InChIKeyBWYGMIYEADAIGW-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.81
Rot. Bonds

About 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate

6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate (PubChem CID 2723599) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate
PubChem CID2723599
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate
SMILESNc1cc(=O)[nH]c(=S)[nH]1.O
InChIInChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2
InChIKeyBWYGMIYEADAIGW-UHFFFAOYSA-N
XLogP-0.81
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate?
The IUPAC name of 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate (CID 2723599) is 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate.
What is the SMILES notation for 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate?
The canonical SMILES for 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate is Nc1cc(=O)[nH]c(=S)[nH]1.O.
What is the InChIKey of 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate?
The InChIKey is BWYGMIYEADAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS.H2O/c5-2-1-3(8)7-4(9)6-2;/h1H,(H4,5,6,7,8,9);1H2.
What are the key properties of 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate?
6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate has a molecular weight of 161.19 g/mol, XLogP of -0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-1H-pyrimidin-4-one;hydrate is sourced from PubChem (CID 2723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).