5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C9H13N3O2S — CID 3021532

IUPAC5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN1CCOCC1
InChIInChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)
InChIKeyBGEPLLSIVTXHKF-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.26
Rot. Bonds2

About 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3021532) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3021532
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CN1CCOCC1
InChIInChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15)
InChIKeyBGEPLLSIVTXHKF-UHFFFAOYSA-N
XLogP0.26
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
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 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3021532) is 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CN1CCOCC1.
What is the InChIKey of 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BGEPLLSIVTXHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-8-7(5-10-9(15)11-8)6-12-1-3-14-4-2-12/h5H,1-4,6H2,(H2,10,11,13,15).
What are the key properties of 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 227.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(morpholin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3021532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).