5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

C7H8N2OS — CID 4019746

IUPAC5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H8N2OS/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H2,8,9,10,11)
InChIKeyAABSUBJWMMNFQZ-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.16
Rot. Bonds2

About 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one

5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 4019746) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID4019746
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=CCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H8N2OS/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H2,8,9,10,11)
InChIKeyAABSUBJWMMNFQZ-UHFFFAOYSA-N
XLogP1.16
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 4019746) is 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is C=CCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AABSUBJWMMNFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-3-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H2,8,9,10,11).
What are the key properties of 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 168.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 4019746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).