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

C12H14N2OS3 — CID 80724298

IUPAC3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(Cn2c(=S)[nH]c3ccsc3c2=O)CCCS1
InChIInChI=1S/C12H14N2OS3/c1-12(4-2-5-18-12)7-14-10(15)9-8(3-6-17-9)13-11(14)16/h3,6H,2,4-5,7H2,1H3,(H,13,16)
InChIKeyDMTBGGIZDGWMLF-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.41
Rot. Bonds2

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

3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 80724298) has the molecular formula C12H14N2OS3 and a molecular weight of 298.46 g/mol. Its IUPAC name is 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID80724298
Molecular FormulaC12H14N2OS3
Molecular Weight298.46 g/mol
Exact Mass298.03
IUPAC Name3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(Cn2c(=S)[nH]c3ccsc3c2=O)CCCS1
InChIInChI=1S/C12H14N2OS3/c1-12(4-2-5-18-12)7-14-10(15)9-8(3-6-17-9)13-11(14)16/h3,6H,2,4-5,7H2,1H3,(H,13,16)
InChIKeyDMTBGGIZDGWMLF-UHFFFAOYSA-N
XLogP3.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 80724298) is 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC1(Cn2c(=S)[nH]c3ccsc3c2=O)CCCS1.
What is the InChIKey of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DMTBGGIZDGWMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS3/c1-12(4-2-5-18-12)7-14-10(15)9-8(3-6-17-9)13-11(14)16/h3,6H,2,4-5,7H2,1H3,(H,13,16).
What are the key properties of 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 298.46 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 80724298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).