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

C10H9F3N2OS2 — CID 115520994

IUPAC2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)3-1-4-15-8(16)7-6(2-5-18-7)14-9(15)17/h2,5H,1,3-4H2,(H,14,17)
InChIKeyXAKLOGLZMCZUQX-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.46
Rot. Bonds3

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

2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 115520994) has the molecular formula C10H9F3N2OS2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID115520994
Molecular FormulaC10H9F3N2OS2
Molecular Weight294.32 g/mol
Exact Mass294.01
IUPAC Name2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1CCCC(F)(F)F
InChIInChI=1S/C10H9F3N2OS2/c11-10(12,13)3-1-4-15-8(16)7-6(2-5-18-7)14-9(15)17/h2,5H,1,3-4H2,(H,14,17)
InChIKeyXAKLOGLZMCZUQX-UHFFFAOYSA-N
XLogP3.46
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 56771613
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63330332
2-sulfanylidene-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-thieno[3,2-d]pyrimidin-4-one
CID 63825689
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 5192175
3-[3-(dimethylamino)propyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686617

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one (CID 115520994) is 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1CCCC(F)(F)F.
What is the InChIKey of 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XAKLOGLZMCZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS2/c11-10(12,13)3-1-4-15-8(16)7-6(2-5-18-7)14-9(15)17/h2,5H,1,3-4H2,(H,14,17).
What are the key properties of 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 115520994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).