3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C10H12N2OS2 — CID 43420058

IUPAC3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H12N2OS2/c1-6(2)5-12-9(13)7-3-4-15-8(7)11-10(12)14/h3-4,6H,5H2,1-2H3,(H,11,14)
InChIKeyFPVNPAJRLCBXTQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.78
Rot. Bonds2

About 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43420058) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43420058
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Name3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H12N2OS2/c1-6(2)5-12-9(13)7-3-4-15-8(7)11-10(12)14/h3-4,6H,5H2,1-2H3,(H,11,14)
InChIKeyFPVNPAJRLCBXTQ-UHFFFAOYSA-N
XLogP2.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.78
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-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 43420058) is 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CC(C)Cn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FPVNPAJRLCBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-6(2)5-12-9(13)7-3-4-15-8(7)11-10(12)14/h3-4,6H,5H2,1-2H3,(H,11,14).
What are the key properties of 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 240.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43420058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).