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

C10H13N3OS2 — CID 16768103

IUPAC3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15)
InChIKeyPIFSYBNBNGDCBU-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.68
Rot. Bonds3

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

3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 16768103) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID16768103
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(C)CCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15)
InChIKeyPIFSYBNBNGDCBU-UHFFFAOYSA-N
XLogP1.68
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.68
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-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 16768103) is 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CN(C)CCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PIFSYBNBNGDCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-12(2)4-5-13-9(14)8-7(3-6-16-8)11-10(13)15/h3,6H,4-5H2,1-2H3,(H,11,15).
What are the key properties of 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 255.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16768103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).