5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2O2S — CID 91827911

IUPAC5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CCCO
InChIInChI=1S/C7H10N2O2S/c10-3-1-2-5-4-8-7(12)9-6(5)11/h4,10H,1-3H2,(H2,8,9,11,12)
InChIKeyMIENZUZDZIBMEE-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.36
Rot. Bonds3

About 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 91827911) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID91827911
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1CCCO
InChIInChI=1S/C7H10N2O2S/c10-3-1-2-5-4-8-7(12)9-6(5)11/h4,10H,1-3H2,(H2,8,9,11,12)
InChIKeyMIENZUZDZIBMEE-UHFFFAOYSA-N
XLogP0.36
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.36
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 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 91827911) is 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1CCCO.
What is the InChIKey of 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is MIENZUZDZIBMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c10-3-1-2-5-4-8-7(12)9-6(5)11/h4,10H,1-3H2,(H2,8,9,11,12).
What are the key properties of 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 186.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 91827911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).