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

C12H8N2OS2 — CID 1478348

IUPAC3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H8N2OS2/c15-11-10-9(6-7-17-10)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKeyHTRUBLMPPVBOHG-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.11
Rot. Bonds1

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

3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 1478348) has the molecular formula C12H8N2OS2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID1478348
Molecular FormulaC12H8N2OS2
Molecular Weight260.34 g/mol
Exact Mass260.01
IUPAC Name3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C12H8N2OS2/c15-11-10-9(6-7-17-10)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16)
InChIKeyHTRUBLMPPVBOHG-UHFFFAOYSA-N
XLogP3.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.11
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 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 1478348) is 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HTRUBLMPPVBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2OS2/c15-11-10-9(6-7-17-10)13-12(16)14(11)8-4-2-1-3-5-8/h1-7H,(H,13,16).
What are the key properties of 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 260.34 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 1478348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).