1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one

C9H7N3OS — CID 62403436

IUPAC1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2cccnc2)c(=S)[nH]1
InChIInChI=1S/C9H7N3OS/c13-8-3-5-12(9(14)11-8)7-2-1-4-10-6-7/h1-6H,(H,11,13,14)
InChIKeyCNVWRXIZUSTRSP-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.29
Rot. Bonds1

About 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one

1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 62403436) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID62403436
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2cccnc2)c(=S)[nH]1
InChIInChI=1S/C9H7N3OS/c13-8-3-5-12(9(14)11-8)7-2-1-4-10-6-7/h1-6H,(H,11,13,14)
InChIKeyCNVWRXIZUSTRSP-UHFFFAOYSA-N
XLogP1.29
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one (CID 62403436) is 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one is O=c1ccn(-c2cccnc2)c(=S)[nH]1.
What is the InChIKey of 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CNVWRXIZUSTRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c13-8-3-5-12(9(14)11-8)7-2-1-4-10-6-7/h1-6H,(H,11,13,14).
What are the key properties of 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one?
1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 205.24 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62403436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).