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

C10H12N2O2S2 — CID 23259562

IUPAC3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C10H12N2O2S2/c1-2-6(13)5-12-9(14)8-7(3-4-16-8)11-10(12)15/h3-4,6,13H,2,5H2,1H3,(H,11,15)
InChIKeyAFBHFVWUKLGKFX-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.89
Rot. Bonds3

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

3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 23259562) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID23259562
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC(O)Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C10H12N2O2S2/c1-2-6(13)5-12-9(14)8-7(3-4-16-8)11-10(12)15/h3-4,6,13H,2,5H2,1H3,(H,11,15)
InChIKeyAFBHFVWUKLGKFX-UHFFFAOYSA-N
XLogP1.89
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 115520994
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 3565595
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 54944463
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 55013547
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-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4230092

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 23259562) is 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CCC(O)Cn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AFBHFVWUKLGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-2-6(13)5-12-9(14)8-7(3-4-16-8)11-10(12)15/h3-4,6,13H,2,5H2,1H3,(H,11,15).
What are the key properties of 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 256.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 23259562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).