3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C9H8N2OS2 — CID 9115269

IUPAC3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C9H8N2OS2/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
InChIKeyIGFHWSNDYCOUBD-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.31
Rot. Bonds2

About 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 9115269) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID9115269
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC Name3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C9H8N2OS2/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
InChIKeyIGFHWSNDYCOUBD-UHFFFAOYSA-N
XLogP2.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 9115269) is 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IGFHWSNDYCOUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-2-4-11-8(12)7-6(3-5-14-7)10-9(11)13/h2-3,5H,1,4H2,(H,10,13).
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 224.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 9115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).